introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a branched amino pentasaccharide consisting of two D-glucose residues (one at the reducing end), one N-acetyl-D-glucosamine residue, one D-galactose residue and one L-fucose residue, linked as shown.
IUPAC name: N-[(2S,3R,4R,5R,6R)-5-hydroxy-4-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[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][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][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][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][#C][O]
InChI: InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-32(23(48)27(25)58-31-22(47)18(43)15(40)9(3-34)53-31)57-26-13(33-8(2)38)29(52-10(4-35)16(26)41)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1
Topological polar surface area: 416.0
XLogP: -9.6
The molecule is an N-acetylphosphinatothricinate(2-) obtained by deprotonation of carboxylic acid and phosphinate functions of N-acetyl-L-phosphinothricin; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-phosphinothricin.
IUPAC name: (2S)-2-acetamido-4-[methyl(oxido)phosphoryl]butanoate
SMILES: CC([O-])=N[C@@H](CCP(C)(=O)O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][O][C][C][P][Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t6-/m0/s1
Topological polar surface area: 109.0
XLogP: -1.2
The molecule is a C-nitro compound that is N-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2. It has a role as a cyclooxygenase 2 inhibitor and an antineoplastic agent. It is a sulfonamide, an aromatic ether and a C-nitro compound. It derives from a 4-nitroaniline.
IUPAC name: N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide
SMILES: CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
Topological polar surface area: 110.0
XLogP: 2.9
The molecule is an O-acylcarnitine having 3-hydroxyhexadecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
IUPAC name: 3-(3-hydroxyhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: CCCCCCCCCCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h20-21,25H,5-19H2,1-4H3
Topological polar surface area: 86.7
XLogP: 6.4
The molecule is an amino acid consisting of carbamic acid having two methyl substituents both attached to the nitrogen. It derives from a carbamic acid.
IUPAC name: dimethylcarbamic acid
SMILES: CN(C)C(=O)O
SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO2/c1-4(2)3(5)6/h1-2H3,(H,5,6)
Topological polar surface area: 40.5
XLogP: -0.2
The molecule is an organic sodium salt that is the monosodium salt of dehydroepiandrosterone sulfate. It has a role as a human metabolite and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It contains a dehydroepiandrosterone sulfate(1-).
IUPAC name: sodium;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate
SMILES: C[C@]12CC[C@H](OS(=O)(=O)[O-])CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.[Na+]
SELFIES: [C][C@][C][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][Ring1][O][=C][C][C@@H1][C@@H1][Ring1][#C][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1].[Na+1]
InChI: InChI=1S/C19H28O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h3,13-16H,4-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t13-,14-,15-,16-,18-,19-;/m0./s1
Topological polar surface area: 91.9
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoic acid. It is an unsaturated fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-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] (7Z,10Z,13Z,16Z)-3-oxodocosa-7,10,13,16-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)CC(=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][C][C][=Branch1][C][=O][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/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 406.0
XLogP: 0.7
The molecule is the L-enantiomer of threitol. It has a role as an algal metabolite. It is an enantiomer of a D-threitol.
IUPAC name: (2S,3S)-butane-1,2,3,4-tetrol
SMILES: OC[C@H](O)[C@@H](O)CO
SELFIES: [O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1
Topological polar surface area: 80.9
XLogP: -2.3
The molecule is a pyridinium ion that is the dimethyl derivative of 6-(dimethylamino)-2,10-bis(pyridine-4-yl)imidazo[1,5-a:3,4-a']dipyridin-5-ium. It has a role as a fluorochrome.
IUPAC name: N,N-dimethyl-4,12-bis(1-methylpyridin-1-ium-4-yl)-9-aza-7-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-8-amine
SMILES: CN1C=CC(=C2C=CN3C(=C2)c2cc(-c4cc[n+](C)cc4)cc[n+]2C3=[N+](C)C)C=C1
SELFIES: [C][N][C][=C][C][=Branch2][Ring2][Branch2][=C][C][=C][N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][Branch1][N][C][=C][C][=N+1][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=N+1][Ring1][=N][C][Ring1][P][=N+1][Branch1][C][C][C][C][=C][Ring2][Ring1][=N]
InChI: InChI=1S/C25H26N5/c1-26(2)25-29-15-9-21(19-5-11-27(3)12-6-19)17-23(29)24-18-22(10-16-30(24)25)20-7-13-28(4)14-8-20/h5-18H,1-4H3/q+3
Topological polar surface area: 19.5
XLogP: 5.6
The molecule is a monohydroxybenzoate. It derives from a benzoate and a 2,6-dibromophenol. It is a conjugate base of a 3,5-dibromo-4-hydroxybenzoic acid.
IUPAC name: 2,6-dibromo-4-carboxyphenolate
SMILES: O=C(O)c1cc(Br)c([O-])c(Br)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][Branch1][C][O-1][C][Branch1][C][Br][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1
Topological polar surface area: 60.4
XLogP: 3.1
The molecule is a sesquiterpene that is octahydro-1H-1,4-methanoindene bearing methyl, isopropyl and methylene substituents at positions 4, 7 and 8 respectively (the 1R,3aS,4R,7R,7aR-isomer). It is a sesquiterpene and a bridged compound.
IUPAC name: (1S,2R,3R,6R,8R)-6-methyl-7-methylidene-3-propan-2-yltricyclo[4.4.0.02,8]decane
SMILES: C=C1[C@@H]2CC[C@H]3[C@@H]2[C@@H](C(C)C)CC[C@@]13C
SELFIES: [C][=C][C@@H1][C][C][C@H1][C@@H1][Ring1][Branch1][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C@@][Ring1][=N][Ring1][=Branch2][C]
InChI: InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15+/m1/s1
Topological polar surface area: 0.0
XLogP: 4.9
The molecule is a monoglyceride that is 1-oleoyl-sn-glycerol in which the hydroxyl hydrogen at position 2 is replaced by an arachidonyl group. It is an ether lipid and a monoacylglycerol. It derives from an oleic acid.
IUPAC name: [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] (Z)-octadec-9-enoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCO[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][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]
InChI: InChI=1S/C41H72O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44-40(38-42)39-45-41(43)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,40,42H,3-10,12,14-16,20,24-26,28,30-39H2,1-2H3/b13-11-,19-17-,22-18-,23-21-,29-27-/t40-/m0/s1
Topological polar surface area: 55.8
XLogP: 13.8
The molecule is an indolizidine alkaloid that is galanthan substituted by analpha-hydroxy group at position 1 and a methylenedioxy group across position 9 and 10. An alkaloid commonly found in the members of the family amaryllidaceae. It has a role as a plant metabolite. It is an indolizidine alkaloid, an organic heteropentacyclic compound and a secondary alcohol. It derives from a hydride of a galanthan.
IUPAC name: (1S,18R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol
SMILES: O[C@@H]1CC=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5
SELFIES: [O][C@@H1][C][C][=C][C][C][N][C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][C@@H1][Ring1][=N][Ring1][#Branch2][O][C][O][Ring1][=Branch2]
InChI: InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1
Topological polar surface area: 41.9
XLogP: 1.1
The molecule is a member of the class of benzoxazine that is 6-hydroxy-1,4-benzoxazin-3-one in which the hydrogen at position 4 is replaced by a (1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl group. Used (as its hydrochloride salt) for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is a benzoxazine, a member of phenols, an aromatic ether, a secondary alcohol and a secondary amino compound. It is a conjugate base of an olodaterol(1+).
IUPAC name: 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILES: COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(O)=N3)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][O][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1
Topological polar surface area: 100.0
XLogP: 1.8
The molecule is a polyether antibiotic that is isolated from cultures of a strain of Streptomyces albus. It has a role as an ionophore. It is a polyether antibiotic, a member of oxolanes, a cyclic hemiketal and a monocarboxylic acid.
IUPAC name: (2R)-2-[(2S,3S,5R,6S)-6-[(2R,3S)-3-[(2R,5S,6R)-6-[[(2R,3S,5R,6R)-6-[(R)-[(2S,5S)-5-[(2R,3R,5S)-5-[(2R,5R,6S)-6-ethyl-5-hydroxy-5-methyloxan-2-yl]-2-hydroxy-3,5-dimethyloxolan-2-yl]-5-methyloxolan-2-yl]-hydroxymethyl]-6-hydroxy-3,5-dimethyloxan-2-yl]methyl]-6-hydroxy-5-methyloxan-2-yl]-2-hydroxybutyl]-3,5-dimethyloxan-2-yl]propanoic acid
SMILES: CC[C@@H]1O[C@@H]([C@]2(C)C[C@@H](C)[C@](O)([C@]3(C)CC[C@@H]([C@@H](O)[C@]4(O)O[C@H](C[C@@]5(O)O[C@@H]([C@@H](C)[C@H](O)C[C@@H]6O[C@H]([C@@H](C)C(=O)O)[C@@H](C)C[C@H]6C)CC[C@@H]5C)[C@@H](C)C[C@H]4C)O3)O2)CC[C@@]1(C)O
SELFIES: [C][C][C@@H1][O][C@@H1][Branch2][Branch2][O][C@][Branch1][C][C][C][C@@H1][Branch1][C][C][C@][Branch1][C][O][Branch2][#Branch1][#Branch1][C@][Branch1][C][C][C][C][C@@H1][Branch2][=Branch1][=Branch2][C@@H1][Branch1][C][O][C@][Branch1][C][O][O][C@H1][Branch2][Branch1][C][C][C@@][Branch1][C][O][O][C@@H1][Branch2][Ring1][P][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@@H1][O][C@H1][Branch1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][C@H1][Ring1][N][C][C][C][C@@H1][Ring2][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C][C@H1][Ring2][Ring2][Ring1][C][O][Ring2][Ring2][N][O][Ring2][Branch1][Ring2][C][C][C@@][Ring2][Branch1][#Branch2][Branch1][C][C][O]
InChI: InChI=1S/C48H84O14/c1-13-38-43(10,53)18-17-39(58-38)44(11)23-30(7)48(56,62-44)45(12)19-16-35(59-45)41(50)47(55)29(6)21-26(3)37(61-47)24-46(54)28(5)14-15-34(60-46)31(8)33(49)22-36-25(2)20-27(4)40(57-36)32(9)42(51)52/h25-41,49-50,53-56H,13-24H2,1-12H3,(H,51,52)/t25-,26+,27+,28+,29-,30-,31+,32-,33-,34-,35+,36+,37-,38+,39-,40+,41-,43-,44+,45+,46-,47-,48-/m1/s1
Topological polar surface area: 214.0
XLogP: 5.6
The molecule is a polyprenyl phospho oligosaccharide where alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units. It is a conjugate acid of an alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-).
IUPAC name: (2S,3S,4R,5S,6R)-5-acetamido-3-[(2R,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-6-[hydroxy-[hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxyoxane-2-carboxylic acid
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\CC/C(C)=C\COP(=O)(O)OP(=O)(O)OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](C)[C@H](N=C(C)O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2N=C(C)O)[C@H](O)[C@H]1N=C(C)O
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][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=Branch1][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][=Branch2][O][C@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78?,79-/m1/s1
Topological polar surface area: 374.0
XLogP: 12.3
The molecule is a aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of bulbocapnine. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a bulbocapnine.
IUPAC name: (12S)-17-methoxy-11,11-dimethyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
SMILES: COc1ccc2c(c1O)-c1c3c(cc4c1[C@H](C2)[N+](C)(C)CC4)OCO3
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring2][C][Ring1][N][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][O][C][O][Ring1][#C]
InChI: InChI=1S/C20H21NO4/c1-21(2)7-6-12-9-15-20(25-10-24-15)18-16(12)13(21)8-11-4-5-14(23-3)19(22)17(11)18/h4-5,9,13H,6-8,10H2,1-3H3/p+1/t13-/m0/s1
Topological polar surface area: 47.9
XLogP: 2.9
The molecule is a phosphatidylcholine 34:4 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (6Z,9Z,12Z,15Z)-octadecatetraenoyl respectively. It derives from a hexadecanoic acid and an all-cis-octadeca-6,9,12,15-tetraenoic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,25,27,40H,6-7,9,11-13,15,17-19,22-24,26,28-39H2,1-5H3/b10-8-,16-14-,21-20-,27-25-/t40-/m1/s1
Topological polar surface area: 111.0
XLogP: 11.5
The molecule is an aldehyde that is thiphene substituted by a formyl group at position 2. It has a role as a metabolite. It is a member of thiophenes and an aldehyde.
IUPAC name: thiophene-2-carbaldehyde
SMILES: O=Cc1cccs1
SELFIES: [O][=C][C][=C][C][=C][S][Ring1][Branch1]
InChI: InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
Topological polar surface area: 45.3
XLogP: 1.0
The molecule is dicarboxylate anion of 2-hydroxy-3-oxoadipic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-3-oxoadipic acid.
IUPAC name: 2-hydroxy-3-oxohexanedioate
SMILES: O=C([O-])CCC(=O)C(O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2
Topological polar surface area: 118.0
XLogP: -0.2
The molecule is a tetrahydroxyflavone isolated from the root barks of Morus alba and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a tetrahydroxyflavone and a member of resorcinols.
IUPAC name: 8-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
SMILES: CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c([C@H]3C=C(C)C[C@@H](c4ccc(O)cc4O)[C@@H]3C(=O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][O][C][=C][Branch2][Ring2][#Branch2][C@H1][C][=C][Branch1][C][C][C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@H1][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][P][C][Ring2][Ring2][=N][=O]
InChI: InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34-/m0/s1
Topological polar surface area: 205.0
XLogP: 7.3
The molecule is a 2-hydroxy fatty acid that is the 2-hydroxy derivative of octacosanoic acid. It is a 2-hydroxy fatty acid and an ultra-long-chain fatty acid. It derives from an octacosanoic acid. It is a conjugate acid of a 2-hydroxyoctacosanoate.
IUPAC name: 2-hydroxyoctacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O
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][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C28H56O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(29)28(30)31/h27,29H,2-26H2,1H3,(H,30,31)
Topological polar surface area: 57.5
XLogP: 12.9
The molecule is conjugate base of dolichyl beta-D-glucosyl phosphate arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a dolichyl beta-D-glucosyl phosphate.
IUPAC name: [(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[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][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][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30-,31+/m1/s1
Topological polar surface area: 149.0
XLogP: 6.0
The molecule is a member of the class of ethanolamines that is ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary amine, a primary alcohol and a member of ethanolamines. It is a conjugate base of an ethanolaminium(1+).
IUPAC name: 2-aminoethanol
SMILES: NCCO
SELFIES: [N][C][C][O]
InChI: InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
Topological polar surface area: 46.2
XLogP: -1.3