introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an L-alanine derivative that is isopropyl L-alaninate in which one of the amino hydrogens is replaced by an (S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl group. A prodrug for tenofovir, it is used (as the fumarate salt) in combination therapy for the treatment of HIV-1 infection. It has a role as an antiviral drug, a HIV-1 reverse transcriptase inhibitor and a prodrug. It is a L-alanine derivative, a phosphoramidate ester, an ether, a member of 6-aminopurines and an isopropyl ester. It derives from an adenine. It is a conjugate base of a tenofovir alafenamide(1+).
IUPAC name: propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
SELFIES: [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][P@][=Branch1][C][=O][Branch2][Ring1][Branch2][C][O][C@H1][Branch1][C][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1
Topological polar surface area: 144.0
XLogP: 1.9
The molecule is a pentacyclic triterpenoid that is cycloastragenol having beta-D-xylopyranosyl and beta-D-glucopyranosyl residues attached at positions O-3 and O-6 respectively. It is isolated from Astragalus membranaceus var mongholicus. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an anti-inflammatory agent, a neuroprotective agent, an antioxidant, a pro-angiogenic agent and a plant metabolite. It is a triterpenoid saponin and a pentacyclic triterpenoid. It derives from a cycloastragenol.
IUPAC name: (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@@H1][C][C][C@][Branch1][C][C][Branch2][#Branch1][#Branch1][C@H1][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@@H1][C][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][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][C][C@@][Ring2][Ring1][C][C][C@@][Ring2][Ring2][Ring1][Ring1][Ring1][C][C][C@][Ring2][Ring2][N][Ring2][Ring2][Branch2][C][O][Ring2][Branch1][Ring1]
InChI: InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1
Topological polar surface area: 228.0
XLogP: 1.3
The molecule is a hydroperoxy fatty acid that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroperoxy group is located at position 12. It is a hydroperoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and an icosanoid. It is a conjugate acid of a 12-HPE(8,10,14)TrE(1-).
IUPAC name: (8Z,10E,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid
SMILES: CCCCC/C=C\CC(/C=C/C=C\CCCCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C][Branch1][S][/C][=C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/b11-8-,13-10-,17-14+
Topological polar surface area: 66.8
XLogP: 5.9
The molecule is a linear trisaccharide comprising two L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-alpha-D-mannooctanoic acid, alpha-Kdo) residue in a (1->3), (1->5) sequence.
IUPAC name: (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@@]1(O)C[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]([C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C@@][Branch1][C][O][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Branch1][C][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch2][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][O][C@@H1][Ring2][Ring1][=Branch2][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C22H38O20/c23-2-6(27)14-10(31)9(30)11(32)19(38-14)41-18-12(33)15(7(28)3-24)39-20(13(18)34)40-16-5(26)1-22(37,21(35)36)42-17(16)8(29)4-25/h5-20,23-34,37H,1-4H2,(H,35,36)/t5-,6+,7+,8-,9+,10+,11+,12-,13+,14-,15-,16-,17-,18+,19-,20-,22-/m1/s1
Topological polar surface area: 346.0
XLogP: -7.8
The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-12-[(1S,2R)-2-[14-[(1S,2R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCCC
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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72-,73+,74-,75+,76-,77-/m1/s1
Topological polar surface area: 57.5
XLogP: 37.6
The molecule is an oxindole that is 1,3-dihydro-2H-indol-2-one which is substituted by ethyl and methoxy groups at position 3. It has a role as a bacterial metabolite. It is an ether and a member of oxindoles.
IUPAC name: 3-ethyl-3-methoxy-1H-indol-2-one
SMILES: CCC1(OC)C(O)=Nc2ccccc21
SELFIES: [C][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N]
InChI: InChI=1S/C11H13NO2/c1-3-11(14-2)8-6-4-5-7-9(8)12-10(11)13/h4-7H,3H2,1-2H3,(H,12,13)
Topological polar surface area: 38.3
XLogP: 1.5
The molecule is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding beta-D-glucopyranosyl derivatives. It derives from a sophorose and a gentiobiose.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C][Branch1][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][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)17(32-4)30-3-6-9(23)12(26)15(16(29)31-6)34-18-14(28)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17-,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a beta-D-glucoside that is the 5-aminopentyl glycoside of a trisaccharide consisting of beta-D-glucosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4). It is a beta-D-glucoside and a trisaccharide derivative.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES: NCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [N][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][=N][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][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][Ring1][=Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C23H41NO17/c24-4-2-1-3-5-36-21-14(31)12(29)17(9(7-26)38-21)39-23-16(33)18(15(32)19(41-23)20(34)35)40-22-13(30)11(28)10(27)8(6-25)37-22/h8-19,21-23,25-33H,1-7,24H2,(H,34,35)/t8-,9-,10-,11+,12-,13-,14-,15+,16-,17-,18+,19+,21-,22+,23-/m1/s1
Topological polar surface area: 301.0
XLogP: -7.7
The molecule is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-docosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a docosanoic acid.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCC(C)CC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][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][=C][/C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C45H87NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-41(49)46-38(36-53-45-44(52)43(51)42(50)40(35-47)54-45)39(48)33-30-27-24-22-21-23-26-29-32-37(3)5-2/h30,33,37-40,42-45,47-48,50-52H,4-29,31-32,34-36H2,1-3H3,(H,46,49)/b33-30+/t37?,38-,39+,40+,42+,43-,44+,45+/m0/s1
Topological polar surface area: 149.0
XLogP: 13.7
The molecule is an UDP-amino sugar. It has a role as an Escherichia coli metabolite. It derives from an UDP-4-amino-4-deoxy-beta-L-arabinopyranose. It is a conjugate acid of an UDP-4-deoxy-4-formamido-beta-L-arabinopyranose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S)-5-formamido-3,4-dihydroxyoxan-2-yl] hydrogen phosphate
SMILES: O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2OC[C@H](N=CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][Ring2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C][C@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O]
InChI: InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1
Topological polar surface area: 280.0
XLogP: -6.6
The molecule is a phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and lauroyl respectively. It is a phosphatidylcholine 28:0 and a dodecanoate ester. It derives from a hexadecanoic acid.
IUPAC name: [(2R)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
SELFIES: [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]
InChI: InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-20-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1
Topological polar surface area: 111.0
XLogP: 11.3
The molecule is a linear mannopentaose consisting of five D-mannose residues joined sequentially via two beta(1->2) and two alpha(1->2) linkages with alpha anomeric configuration at the reducing end.
IUPAC name: (2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H]3[C@@H](O[C@@H]4[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][#Branch1][Ring2][O][C@@H1][C@H1][Branch2][Branch1][#C][O][C@@H1][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C30H52O26/c31-1-6-12(37)17(42)22(26(47)48-6)53-28-24(19(44)14(39)8(3-33)50-28)55-30-25(20(45)15(40)10(5-35)52-30)56-29-23(18(43)13(38)9(4-34)51-29)54-27-21(46)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29+,30-/m1/s1
Topological polar surface area: 427.0
XLogP: -9.0
The molecule is lipid IVA glycosylated with three 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of an alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(7-).
IUPAC name: (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]4(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O4)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch1][Branch2][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Ring2][=N][O][O][C@H1][Branch2][#Branch1][=C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Branch1][=C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch1][C][O][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][O][Ring2][Ring1][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][=N][C@H1][Ring2][=Branch2][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(97)45-69(106)93-73-83(131-71(108)47-59(99)43-39-35-31-27-23-19-15-11-7-3)78(113)67(129-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(98)42-38-34-30-26-22-18-14-10-6-2)84(132-72(109)48-60(100)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(130-85)56-128-91(88(116)117)51-66(77(112)80(135-91)64(104)53-96)133-92(89(118)119)50-62(102)76(111)81(136-92)65(105)54-127-90(87(114)115)49-61(101)75(110)79(134-90)63(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1
Topological polar surface area: 743.0
XLogP: 8.8
The molecule is a phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring. It has a role as a monolignol, a mouse metabolite and a volatile oil component. It is a phenylpropanoid and a member of guaiacols. It derives from an (E)-cinnamyl alcohol.
IUPAC name: 4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenol
SMILES: COc1cc(/C=C/CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch1][Branch1][/C][=C][/C][O][=C][C][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
Topological polar surface area: 49.7
XLogP: 1.4
The molecule is a hydrate that is the dihydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).
IUPAC name: disodium;dioxido(dioxo)molybdenum;dihydrate
SMILES: O.O.[Mo].[Na+].[Na+].[O-].[O-].[O].[O]
SELFIES: [O].[O].[Mo].[Na+1].[Na+1].[O-1].[O-1].[OH0].[OH0]
InChI: InChI=1S/Mo.2Na.2H2O.4O/h;;;2*1H2;;;;/q;2*+1;;;;;2*-1
Topological polar surface area: 82.3
The molecule is a monomethoxybenzene that is the N,N-didesmethyl derivative of venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monomethoxybenzene, an amino alcohol, a member of cyclohexanols and a primary amino compound.
IUPAC name: 1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
SMILES: COc1ccc(C(CN)C2(O)CCCCC2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][P][C][Branch1][Ring1][C][N][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S]
InChI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
Topological polar surface area: 55.5
XLogP: 2.5
The molecule is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as arachidonoyl. It has a role as a human metabolite. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
IUPAC name: [(2R)-2-hydroxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)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][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][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/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-/t22-,24?,25-,26+,27-,28-,29?/m1/s1
Topological polar surface area: 203.0
XLogP: 1.5
The molecule is a member of the class of benzamides obtained by the formal condensation of 2-(aminomethyl)-3,4,6-trichlorophenol and benzoic acid. The carboxamide is further esterified at the phenolic hydroxy group by 4-nitrobenzoic acid. It is a C-nitro compound, a benzoate ester, a member of benzamides and a trichlorobenzene. It derives from a 4-nitrobenzoic acid, a 2-(aminomethyl)-3,4,6-trichlorophenol and a benzoic acid.
IUPAC name: [2-(benzamidomethyl)-3,4,6-trichlorophenyl] 4-nitrobenzoate
SMILES: O=C(Oc1c(Cl)cc(Cl)c(Cl)c1CN=C(O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
SELFIES: [O][=C][Branch2][Ring1][P][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C21H13Cl3N2O5/c22-16-10-17(23)19(31-21(28)13-6-8-14(9-7-13)26(29)30)15(18(16)24)11-25-20(27)12-4-2-1-3-5-12/h1-10H,11H2,(H,25,27)
Topological polar surface area: 101.0
XLogP: 5.8
The molecule is an unbranched nineteen-carbon alkene with one double bond between C-1 and C-2. It has a role as a plant metabolite and a bacterial metabolite.
IUPAC name: nonadec-1-ene
SMILES: C=CCCCCCCCCCCCCCCCCC
SELFIES: [C][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3H,1,4-19H2,2H3
Topological polar surface area: 0.0
XLogP: 10.6
The molecule is a tetracyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 4bbeta, 6aalpha, 8beta, 10abeta and 12a positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with an oxo group at position 2. It is a tetracyclic triterpenoid and a cyclic terpene ketone.
IUPAC name: (1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one
SMILES: CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC(=O)[C@@H]4C)[C@]3(C)CC[C@@]2(C)C1
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch1][O][C][C][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][C][C@][Ring1][=N][Branch1][C][C][C][C][C@@][Ring2][Ring1][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1
Topological polar surface area: 17.1
XLogP: 10.0
The molecule is a straight-chain alkane carrying 18 carbon atoms. It has a role as a bacterial metabolite and a plant metabolite.
IUPAC name: octadecane
SMILES: CCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
Topological polar surface area: 0.0
XLogP: 9.3
The molecule is a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. It is a dicarboxylic acid monoester and a methyl ester. It derives from a succinic acid. It is a conjugate acid of a 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate.
IUPAC name: 3-hydroxy-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid
SMILES: COC(=O)C(O)C(C(=O)O)C(C)C
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)
Topological polar surface area: 83.8
XLogP: 0.4