introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is a conjugate base of an alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol.
IUPAC name: [[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy]-oxidophosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: CC(C)=CCC/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\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O
SELFIES: [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][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][P][O][C@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O][C@@H1][Ring2][Ring1][Ring1][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O][C@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C74H124O24P2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)41-42-89-99(85,86)98-100(87,88)97-74-67(84)70(63(80)61(45-76)93-74)96-72-65(82)64(81)68(57(13)91-72)94-73-66(83)69(62(79)60(44-75)92-73)95-71-59(78)43-58(77)56(12)90-71/h23,25,27,29,31,33,35,37,39,41,56-84H,14-22,24,26,28,30,32,34,36,38,40,42-45H2,1-13H3,(H,85,86)(H,87,88)/p-2/b47-25+,48-27-,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56-,57+,58-,59-,60-,61-,62-,63+,64+,65-,66+,67-,68+,69+,70+,71-,72+,73-,74+/m1/s1
Topological polar surface area: 375.0
XLogP: 11.0
The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical.
IUPAC name: ethoxy-ethyl-phenylsulfanyl-sulfanylidene-lambda5-phosphane
SMILES: CCOP(=S)(CC)Sc1ccccc1
SELFIES: [C][C][O][P][=Branch1][C][=S][Branch1][Ring1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
Topological polar surface area: 66.6
XLogP: 3.9
The molecule is the steroid acid anion formed by loss of a proton from the carboxy group of helvolic acid; major microspecies at pH 7.3. It is a conjugate base of a helvolic acid.
IUPAC name: (2Z)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate
SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-]
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C@@][Branch1][C][C][C@@H1][Branch2][Ring2][#Branch2][C][C][C@H1][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][C@@][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][/C][Ring2][Ring1][O][=C][Branch1][=Branch2][\C][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/p-1/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1
Topological polar surface area: 127.0
XLogP: 5.8
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 4-(5-O-phospho-beta-D-ribofuranosyl)phenol; major species at pH 7.3. It derives from a D-ribofuranose 5-phosphate(2-). It is a conjugate base of a 4-(5-O-phospho-beta-D-ribofuranosyl)phenol.
IUPAC name: [(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methyl phosphate
SMILES: O=P([O-])(O)OC[C@H]1O[C@@H](c2ccc([O-])cc2)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][Ring1][=N][O]
InChI: InChI=1S/C11H15O8P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-14H,5H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1
Topological polar surface area: 142.0
XLogP: -2.1
The molecule is a branched alkane consisting of heptadecane bearing two methyl substituents at positions 2 and 6. It has a role as a fungal metabolite.
IUPAC name: 2,6-dimethylheptadecane
SMILES: CCCCCCCCCCCC(C)CCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C19H40/c1-5-6-7-8-9-10-11-12-13-16-19(4)17-14-15-18(2)3/h18-19H,5-17H2,1-4H3
Topological polar surface area: 0.0
XLogP: 9.9
The molecule is the D-enantiomer of glyceric acid. It is a conjugate acid of a D-glycerate. It is an enantiomer of a L-glyceric acid.
IUPAC name: (2R)-2,3-dihydroxypropanoic acid
SMILES: O=C(O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
Topological polar surface area: 77.8
XLogP: -1.5
The molecule is a 1,2-diacyl-sn-glycerol with myristoyl and palmitoleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from a palmitoleic acid.
IUPAC name: [(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC
SELFIES: [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]
InChI: InChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,31,34H,3-12,14,16-30H2,1-2H3/b15-13-/t31-/m0/s1
Topological polar surface area: 72.8
XLogP: 12.0
The molecule is a tricarboxylic acid comprising (Z)-but-2-ene having the three carboxy groups at the 1-, 2- and 3-positions. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (Z)-but-2-ene-1,2,3-tricarboxylate.
IUPAC name: (Z)-but-2-ene-1,2,3-tricarboxylic acid
SMILES: C/C(C(=O)O)=C(\CC(=O)O)C(=O)O
SELFIES: [C][/C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch1][\C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-
Topological polar surface area: 112.0
XLogP: -0.6
The molecule is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of L-leucine with the amino group of 4-methoxy-2-naphthylamine. It has a role as a chromogenic compound. It is an amino acid amide, a L-leucine derivative, an aromatic amide, a member of naphthalenes and an aromatic ether.
IUPAC name: (2S)-2-amino-N-(4-methoxynaphthalen-2-yl)-4-methylpentanamide
SMILES: COc1cc(N=C(O)[C@@H](N)CC(C)C)cc2ccccc12
SELFIES: [C][O][C][=C][C][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1]
InChI: InChI=1S/C17H22N2O2/c1-11(2)8-15(18)17(20)19-13-9-12-6-4-5-7-14(12)16(10-13)21-3/h4-7,9-11,15H,8,18H2,1-3H3,(H,19,20)/t15-/m0/s1
Topological polar surface area: 64.4
XLogP: 3.1
The molecule is a member of the class of anthocyanin chlorides that has cyanidin 3-O-rutinoside as the cationic counterpart. It contains a cyanidin 3-O-rutinoside.
IUPAC name: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;chloride
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c([O-])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.Cl
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring2][Ring2][O][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O+1][=C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O-1][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O].[Cl]
InChI: InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1
Topological polar surface area: 240.0
The molecule is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer). A non-toxic analogue of the cyanotoxins cylindrospermopsin and 7-epi-cylindrospermopsin (the latter two have a hydroxy group attached to the carbon adjacent to the uracil ring), it is produced by several species of freshwater cyanobacteria, such as Cylindrospermopsis raciborskii. It has a role as a protein synthesis inhibitor. It is an alkaloid, a member of cylindrospermopsins, an organic sulfate, a pyrimidone and a triazaacenaphthylene. It is a tautomer of a deoxycylindrospermopsin zwitterion.
IUPAC name: [(4S,5R,6S,8S,10R)-10-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1(11)-en-6-yl] hydrogen sulfate
SMILES: C[C@H]1[C@@H](OS(=O)(=O)O)C[C@@H]2C[C@H](Cc3cc(O)nc(O)n3)NC3=NC[C@H]1N32
SELFIES: [C][C@H1][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C@@H1][C][C@H1][Branch1][S][C][C][=C][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2][N][C][=N][C][C@H1][Ring2][Ring1][=Branch2][N][Ring1][Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1
Topological polar surface area: 158.0
XLogP: -1.5
The molecule is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2R,3S,2'R)-nadolol.
IUPAC name: (2S,3R)-5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILES: CC(C)(C)NC[C@H](O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2]
InChI: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14-,15+/m0/s1
Topological polar surface area: 82.0
XLogP: 0.7
The molecule is a monocarboxylic acid amide that is 1H-imidazole-4-carboxamide which is substituted at position 5 by a 3,3-dimethyltriaz-1-en-1-yl group. It is used for the treatment of metastatic malignant melanoma, and in combination with other drugs for the treatment of Hodgkin's disease and soft-tissue sarcoma. It has a role as an antineoplastic agent, an alkylating agent, a prodrug and a carcinogenic agent. It is a monocarboxylic acid amide, a member of imidazoles and a triazene derivative.
IUPAC name: 4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide
SMILES: CN(C)N=Nc1[nH]cnc1C(N)=O
SELFIES: [C][N][Branch1][C][C][N][=N][C][NH1][C][=N][C][=Ring1][Branch1][C][Branch1][C][N][=O]
InChI: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)
Topological polar surface area: 99.7
XLogP: -0.6
The molecule is a divalent metal cation, an iron cation and a monoatomic dication. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and a cofactor.
IUPAC name: iron(2+)
SMILES: [Fe+2]
SELFIES: [Fe+2]
InChI: InChI=1S/Fe/q+2
Topological polar surface area: 0.0
The molecule is an iodoamino acid that is L-histidine in which the imidazole ring is substituted by iodine at positions 2- and 5(4). It is an iodoamino acid, a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.
IUPAC name: (2S)-2-amino-3-(2,4-diiodo-1H-imidazol-5-yl)propanoic acid
SMILES: N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O
SELFIES: [N][C@@H1][Branch1][=N][C][C][N][=C][Branch1][C][I][NH1][C][=Ring1][=Branch1][I][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1
Topological polar surface area: 92.0
XLogP: -1.9
The molecule is an iridoid monoterpenoid. It has a role as an uncoupling protein inhibitor, a hepatotoxic agent, an apoptosis inhibitor, an antioxidant, an anti-inflammatory agent and a cross-linking reagent.
IUPAC name: methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILES: COC(=O)C1=CO[C@@H](O)[C@@H]2C(CO)=CC[C@H]12
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][O][C@@H1][Branch1][C][O][C@@H1][C][Branch1][Ring1][C][O][=C][C][C@H1][Ring1][N][Ring1][#Branch1]
InChI: InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1
Topological polar surface area: 76.0
XLogP: -0.7
The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid and a diol.
IUPAC name: (1R,3S,3aS,5aR,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysene-1,9-diol
SMILES: CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C
SELFIES: [C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch1][C][O][C@H1][C@@][Ring1][=Branch1][Branch1][C][C][C][C][C@@][Branch1][C][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C][Ring1][=C][=C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C30H48O2/c1-18(2)21-17-22(31)25-28(21,6)15-16-29(7)20-9-10-23-26(3,4)24(32)12-13-27(23,5)19(20)11-14-30(25,29)8/h9,11,18,21-25,31-32H,10,12-17H2,1-8H3/t21-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1
Topological polar surface area: 40.5
XLogP: 7.1
The molecule is a terpineol that is 1-menthene carrying a hydroxy substituent at position 4. It has a role as a plant metabolite, an antibacterial agent, an antioxidant, an anti-inflammatory agent, an antiparasitic agent, an antineoplastic agent, an apoptosis inducer and a volatile oil component. It is a terpineol and a tertiary alcohol.
IUPAC name: 4-methyl-1-propan-2-ylcyclohex-3-en-1-ol
SMILES: CC1=CCC(O)(C(C)C)CC1
SELFIES: [C][C][=C][C][C][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2]
InChI: InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3
Topological polar surface area: 20.2
XLogP: 2.2
The molecule is a pentacyclic triterpenoid that is betulin acylated at positions O-3 and O-28 by 3-carboxybutanoyl groups. It is isolated from Syzygium claviflorum. It has a role as a metabolite. It derives from a betulin.
IUPAC name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxybutanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-2-methyl-4-oxobutanoic acid
SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)CC(C)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C@][Branch1][P][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring2][P][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][S][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][O][C][C@@H1][Ring2][Ring2][=N][Ring2][Ring2][#Branch2]
InChI: InChI=1S/C40H62O8/c1-23(2)26-12-17-40(22-47-31(41)20-24(3)34(43)44)19-18-38(8)27(33(26)40)10-11-29-37(7)15-14-30(48-32(42)21-25(4)35(45)46)36(5,6)28(37)13-16-39(29,38)9/h24-30,33H,1,10-22H2,2-9H3,(H,43,44)(H,45,46)/t24?,25?,26-,27+,28-,29+,30-,33+,37-,38+,39+,40+/m0/s1
Topological polar surface area: 127.0
XLogP: 9.4
The molecule is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 2', 3', and 6', a 2,4-dihyroxyphenyl group at position 5', a prenyl group at position 8 and a gem-dimethylpyran ring fused across positions 6 and 7. It has a role as a metabolite. It is a trihydroxyflavanone, an extended flavonoid, a member of resorcinols and a pyranochromane.
IUPAC name: (8S)-8-[3-(2,4-dihydroxyphenyl)-2,5,6-trihydroxyphenyl]-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
SMILES: CC(C)=CCc1c2c(cc3c1O[C@H](c1c(O)c(O)cc(-c4ccc(O)cc4O)c1O)CC3=O)C=CC(C)(C)O2
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=Branch2][Ring2][=C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch2][Ring1][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=C][Ring1][S][O][C][C][Ring2][Ring1][#Branch1][=O][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][P]
InChI: InChI=1S/C31H30O8/c1-15(2)5-7-19-29-16(9-10-31(3,4)39-29)11-21-23(34)14-25(38-30(19)21)26-27(36)20(13-24(35)28(26)37)18-8-6-17(32)12-22(18)33/h5-6,8-13,25,32-33,35-37H,7,14H2,1-4H3/t25-/m0/s1
Topological polar surface area: 137.0
XLogP: 5.6
The molecule is a biflavonoid isolated from the seeds of Garcinia kola that has been shown to exhibit hepatoprotective activity. It has a role as a hepatoprotective agent and a plant metabolite. It is a biflavonoid, a ring assembly, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-methoxyflavanones.
IUPAC name: (2R,3R)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILES: COc1ccc([C@H]2Oc3c(c(O)cc(O)c3[C@H]3C(=O)c4c(O)cc(O)cc4O[C@@H]3c3ccc(O)cc3)C(=O)[C@@H]2O)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][#C][C@H1][O][C][=C][Branch2][Ring2][#C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@@H1][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][P][O][C][=C][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3/t25-,28-,29+,30+/m0/s1
Topological polar surface area: 203.0
XLogP: 4.0
The molecule is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine.
IUPAC name: 2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate
SMILES: N[C@@H](CS/C(Cc1ccccc1)=N\O)C(O)=NCC(=O)O
SELFIES: [N][C@@H1][Branch1][P][C][S][/C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][\O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H17N3O4S/c14-10(13(19)15-7-12(17)18)8-21-11(16-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8,14H2,(H,15,19)(H,17,18)/b16-11-/t10-/m0/s1
Topological polar surface area: 155.0
XLogP: -1.1
The molecule is a ketohexose often involved in the commercial production of vitamin C. It has been found to occur naturally in grapes. It has a role as a plant metabolite.
IUPAC name: 1,3,4,5,6-pentahydroxyhexan-2-one
SMILES: O=C(CO)C(O)C(O)C(O)CO
SELFIES: [O][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O]
InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2
Topological polar surface area: 118.0
XLogP: -3.2
The molecule is the stable isotope of helium with relative atomic mass 4.002603. The most abundant (99.99 atom percent) isotope of naturally occurring helium. It contains an alpha-particle.
IUPAC name: helium-4
SMILES: [He]
SELFIES: [He]
InChI: InChI=1S/He/i1+0
Topological polar surface area: 0.0
The molecule is an emericellamide derived from N-[(2R,3R,4S,6S)-3-hydroxy-2,4,6-trimethyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
IUPAC name: (3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-19-[(2S,4S)-4-methyldecan-2-yl]-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILES: CCCCCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)CN=C(O)[C@@H]1C
SELFIES: [C][C][C][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][Ring2][Ring2][C][C]
InChI: InChI=1S/C34H61N5O7/c1-11-12-13-14-15-21(6)17-22(7)29-23(8)30(41)35-18-27(40)39-28(20(4)5)33(44)38-26(16-19(2)3)32(43)36-24(9)31(42)37-25(10)34(45)46-29/h19-26,28-29H,11-18H2,1-10H3,(H,35,41)(H,36,43)(H,37,42)(H,38,44)(H,39,40)/t21-,22-,23+,24-,25-,26-,28-,29+/m0/s1
Topological polar surface area: 172.0
XLogP: 6.3
The molecule is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It has a role as a metabolite, a human metabolite and an Escherichia coli metabolite. It is a 2-hydroxy monocarboxylic acid and a member of imidazoles. It derives from a 2-hydroxypropanoic acid. It is a conjugate acid of a 3-(imidazol-5-yl)lactate.
IUPAC name: 2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid
SMILES: O=C(O)C(O)Cc1cnc[nH]1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)
Topological polar surface area: 86.2
XLogP: -0.7
The molecule is a furan carrying two hydroxymethyl substituents at the 2- and 5-positions. It is a member of furans and a diol.
IUPAC name: [5-(hydroxymethyl)furan-2-yl]methanol
SMILES: OCc1ccc(CO)o1
SELFIES: [O][C][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1]
InChI: InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2
Topological polar surface area: 53.6
XLogP: -0.7