introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with stearic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L). It has a role as an antigen. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
IUPAC name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O)CCCCCCCCCCCCCCC
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][C@@H1][Branch2][Ring1][=N][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][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C70H134O17S/c1-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-61(74)84-67-65(63(76)60(49-72)83-70(67)86-69-66(87-88(79,80)81)64(77)62(75)59(48-71)82-69)85-68(78)57(10)47-55(8)45-53(6)43-51(4)41-50(3)42-52(5)44-54(7)46-56(9)58(73)39-37-35-33-31-29-27-24-22-20-18-16-14-12-2/h50-60,62-67,69-73,75-77H,11-49H2,1-10H3,(H,79,80,81)/t50-,51+,52-,53+,54-,55+,56-,57+,58?,59-,60-,62-,63-,64+,65+,66-,67-,69-,70-/m1/s1
Topological polar surface area: 274.0
XLogP: 21.6
The molecule is a nucleotide-aldonic acid, a monophosphoglyceric acid and a tetronic acid derivative. It is a conjugate acid of a 3-ADP-glycerate(3-).
IUPAC name: 3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropanoic acid
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCC(O)C(=O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5?,6-,8-,9-,12-/m1/s1
Topological polar surface area: 279.0
XLogP: -5.1
The molecule is a member of the class of imidazoles that is 1H-imidazole substituted by a hydroxymethyl group at position 4. It is a primary alcohol and a member of imidazoles.
IUPAC name: 1H-imidazol-5-ylmethanol
SMILES: OCc1cnc[nH]1
SELFIES: [O][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)
Topological polar surface area: 48.9
XLogP: -0.8
The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at C-7 and C-13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 atom. It is a labdane diterpenoid, a primary alcohol and a member of octahydronaphthalenes.
IUPAC name: (E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
SMILES: CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO
SELFIES: [C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][/C][Branch1][C][C][=C][/C][O]
InChI: InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18,21H,6-7,9-10,12-14H2,1-5H3/b15-11+/t17-,18-,20+/m0/s1
Topological polar surface area: 20.2
XLogP: 5.8
The molecule is a member of the family of echinocandins that shows broad-spectrum in vitro activity against Aspergillus and Candida spp. It has a role as an antiinfective agent. It is an echinocandin, a homodetic cyclic peptide and an aromatic ether.
IUPAC name: N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide
SMILES: CCCCCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3CC(NCCN)CN=C(O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H](CO)N=C(O)[C@H]([C@H](O)Cc4ccc(O)cc4)N=C(O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)N=C3O)cc2)cc1
SELFIES: [C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch2][Branch2][S][C][=C][C][=C][Branch2][Branch2][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][Branch1][Branch1][N][C][C][N][C][N][=C][Branch1][C][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][P][C@H1][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Ring2][Branch1][=Branch1][O][C][=C][Ring2][Branch1][S][C][=C][Ring2][=Branch1][=Branch1]
InChI: InChI=1S/C56H79N9O14/c1-4-5-6-7-8-9-24-79-41-20-16-36(17-21-41)35-12-14-37(15-13-35)50(72)60-42-26-38(58-23-22-57)28-59-54(76)48-49(71)32(2)29-65(48)55(77)43(31-66)61-53(75)47(45(70)25-34-10-18-39(68)19-11-34)63-52(74)44-27-40(69)30-64(44)56(78)46(33(3)67)62-51(42)73/h10-21,32-33,38,40,42-49,58,66-71H,4-9,22-31,57H2,1-3H3,(H,59,76)(H,60,72)(H,61,75)(H,62,73)(H,63,74)/t32-,33+,38?,40+,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1
Topological polar surface area: 355.0
XLogP: 2.9
The molecule is a substituted aniline that is 2,6-dichloroaniline in which the hydrogen at position 4 has been replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It is a member of ethanolamines, a primary arylamine, a secondary amino compound, an amino alcohol, a substituted aniline and a dichlorobenzene. It is a conjugate base of a clenbuterol(1+).
IUPAC name: 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
SMILES: CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2]
InChI: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
Topological polar surface area: 58.3
XLogP: 2.2
The molecule is an organic heterotricyclic compound that incorporates a lactam and a gamma-lactone as part of the cyclic system which in turn is attached to a (2,4a,8a-trimethyl-octahydronaphthalen-1-yl)carbonyl group at position 7. It is isolated from Acremonium sp. KY4917 and exhibits antibacterial activity. It has a role as a metabolite, an antimicrobial agent, an antibacterial agent and an antineoplastic agent. It is a gamma-lactone, a lactam, a tertiary alcohol, a ketone, an organic heterotricyclic compound and a member of octahydronaphthalenes.
IUPAC name: (3R,4S,7R,10R)-3-[(1S,2S,4aR,8aR)-2,4a,8a-trimethyl-1,2,5,6,7,8-hexahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione
SMILES: C[C@H]1C=C[C@@]2(C)CCCC[C@]2(C)[C@H]1C(=O)[C@@H]1C(=O)N2CC[C@H]3C(=O)O[C@@H]1[C@]32O
SELFIES: [C][C@H1][C][=C][C@@][Branch1][C][C][C][C][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][=Branch1][C][=O][N][C][C][C@H1][C][=Branch1][C][=O][O][C@@H1][Ring1][O][C@][Ring1][=Branch1][Ring1][=Branch2][O]
InChI: InChI=1S/C22H29NO5/c1-12-6-10-20(2)8-4-5-9-21(20,3)15(12)16(24)14-17-22(27)13(19(26)28-17)7-11-23(22)18(14)25/h6,10,12-15,17,27H,4-5,7-9,11H2,1-3H3/t12-,13-,14-,15+,17-,20+,21+,22+/m0/s1
Topological polar surface area: 83.9
XLogP: 2.9
The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 7beta-hydroxy-3-oxochol-24-oyl-CoA; major species at pH 7.3. It is a 3-oxo bile acid CoA thioester(4-) and a steroidal acyl-CoA(4-). It is an enantiomer of a 3-oxochenodeoxycholoyl-CoA(4-).
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(4R)-4-[(5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@H](CCC(=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-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1][C@H1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C45H72N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-31,34,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 438.0
XLogP: -1.3
The molecule is an amino fatty acid carrying amino substituents at positions 7 and 8. Some of its isomers are naturally occurring intermediates of biotin synthesis, and targets of antimicrobial and herbicide development. It is an amino monocarboxylic acid and an amino fatty acid. It derives from a nonanoic acid. It is a conjugate base of a 7,8-diaminononanoate cation. It is a conjugate acid of a 7,8-diaminononanoate.
IUPAC name: 7,8-diaminononanoic acid
SMILES: CC(N)C(N)CCCCCC(=O)O
SELFIES: [C][C][Branch1][C][N][C][Branch1][C][N][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)
Topological polar surface area: 89.3
XLogP: -2.3
The molecule is an orthotellurate ion. It is a conjugate base of an orthotellurate(4-). It is a conjugate acid of an orthotellurate(6-).
SMILES: [O-][Te]([O-])([O-])([O-])([O-])O
SELFIES: [O-1][Te][Branch1][C][O-1][Branch1][C][O-1][Branch1][C][O-1][Branch1][C][O-1][O]
InChI: InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-5
Topological polar surface area: 136.0
The molecule is a nucleoside monophosphate analogue derived from the formal condensation of the N(1)-nitrogen of adenine with 2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranose. It is a nucleoside monophosphate analogue and a bridged compound. It derives from an adenine.
IUPAC name: [(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(COP(=O)(O)O)CO[C@@H]1[C@@H]2O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@@H1][Ring1][N][C@@H1][Ring1][O][O]
InChI: InChI=1S/C11H14N5O7P/c12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(17)11(23-10,1-21-6)2-22-24(18,19)20/h3-4,6-7,10,17H,1-2H2,(H2,12,13,14)(H2,18,19,20)/t6-,7+,10-,11-/m1/s1
Topological polar surface area: 175.0
XLogP: -3.4
The molecule is an optically active form of glutaminium having L-configuration. It is a conjugate acid of a L-glutamine. It is an enantiomer of a D-glutaminium.
IUPAC name: [(1S)-4-amino-1-carboxy-4-oxobutyl]azanium
SMILES: N=C(O)CC[C@H]([NH3+])C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m0/s1
Topological polar surface area: 108.0
XLogP: -3.1
The molecule is an organophosphate oxoanion that is the tetraanionic form of SAICAR. It is the major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a SAICAR.
IUPAC name: (2S)-2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioate
SMILES: Nc1c(C([O-])=N[C@@H](CC(=O)[O-])C(=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O-1][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][N][=C][N][Ring1][S][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4-,5+,8+,9+,12+/m0/s1
Topological polar surface area: 275.0
XLogP: -3.2
The molecule is a dipeptide composed of L-glutamic acid and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-threonine.
IUPAC name: (4S)-4-amino-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-oxopentanoic acid
SMILES: C[C@@H](O)[C@H](N=C(O)[C@@H](N)CCC(=O)O)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1
Topological polar surface area: 150.0
XLogP: -4.4
The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. It has a role as a Camellia sinensis metabolite and an anti-inflammatory agent. It is a member of flavans, a gallate ester, a polyphenol and a monomethoxybenzene. It derives from a (-)-epicatechin.
IUPAC name: [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
SMILES: COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(O)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][O][C@@H1][C][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][Branch1][C][O][=C][Ring1][Branch2][=C][C][Branch1][C][O][=C][Ring2][Ring1][=C][O]
InChI: InChI=1S/C23H20O10/c1-31-19-6-11(5-17(28)21(19)29)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)10-2-3-14(25)16(27)4-10/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1
Topological polar surface area: 166.0
XLogP: 1.9
The molecule is an aromatic ketone that consists of benzene substituted by a pentanoyl group. It has a role as a volatile oil component and a plant metabolite.
IUPAC name: 1-phenylpentan-1-one
SMILES: CCCCC(=O)c1ccccc1
SELFIES: [C][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
Topological polar surface area: 17.1
XLogP: 3.0
The molecule is a coproporphyrinogen. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a coproporphyrinogen III(4-).
IUPAC name: 3-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
SMILES: Cc1c2[nH]c(c1CCC(=O)O)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)C2
SELFIES: [C][C][=C][NH1][C][=Branch1][O][=C][Ring1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][NH1][C][=Branch1][#C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring1][#Branch2][C][C][C][NH1][C][=Branch1][#C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring1][#Branch2][C][C][C][NH1][C][=Branch1][#C][=C][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring2][=C]
InChI: InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
Topological polar surface area: 212.0
XLogP: 3.6
The molecule is a quarternary ammonium salt whose basic unit comprises an ethyltrimethylammonium cation and an iodide anion. It is a quaternary ammonium salt and an iodide salt.
IUPAC name: ethyl(trimethyl)azanium;iodide
SMILES: CC[N+](C)(C)C.[I-]
SELFIES: [C][C][N+1][Branch1][C][C][Branch1][C][C][C].[I-1]
InChI: InChI=1S/C5H14N.HI/c1-5-6(2,3)4;/h5H2,1-4H3;1H/q+1;/p-1
Topological polar surface area: 0.0
The molecule is a diarylheptanoid that is hept-6-en-3-ol substituted by two 4-hydroxyphenyl groups at the terminal carbon atoms respectively (the S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis and has been shown to inhibit NO production. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a secondary alcohol.
IUPAC name: 4-[(E,3S)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]phenol
SMILES: Oc1ccc(/C=C/CC[C@H](O)CCc2ccc(O)cc2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][=Branch1][/C][=C][/C][C][C@H1][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,17,20-22H,2,4,7,10H2/b3-1+/t17-/m0/s1
Topological polar surface area: 60.7
XLogP: 4.2
The molecule is a triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of oxolanes, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a cycloastragenol.
IUPAC name: [(2S,3R,4S,5R)-4,5-dihydroxy-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-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
SMILES: CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][#Branch1][N][O][C@H1][C][C][C@][C][C@][Ring1][Ring1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][O][Ring1][#Branch2][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Branch1][C][C][C@@H1][Ring2][Ring1][=Branch1][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][Ring2][Ring2][#Branch1][C][Ring2][Ring2][O][Branch1][C][C][C][O][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,39+,40-,41+,42-,43+/m0/s1
Topological polar surface area: 234.0
XLogP: 1.8
The molecule is an oligosaccharide sulfate consisting of 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic linkage. It is a member of acetamides, an amino disaccharide, a monocarboxylic acid, an oligosaccharide sulfate, an alpha,beta-unsaturated monocarboxylic acid and an enol. It derives from a N-acetyl-alpha-D-glucosamine.
IUPAC name: (2R,3R,4R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(C(=O)O)=C(O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][S][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C14H21NO15S/c1-3(17)15-5-6(18)9(4(2-16)27-13(5)23)28-14-11(30-31(24,25)26)8(20)7(19)10(29-14)12(21)22/h4-6,8-9,11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/t4-,5-,6-,8+,9-,11-,13+,14-/m1/s1
Topological polar surface area: 267.0
XLogP: -4.3
The molecule is a hydroperoxyicosapentaenoic acid that is (5Z,8Z,11Z,14Z,16E)-icosapentaenoic acid in which the pro-R hydrogen at position 18 has been replaced by a hydroperoxy group. One of the two stereoisomers formed when acetylated COX2 oxidises the omega-3 fatty acid EPA. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
IUPAC name: (5Z,8Z,11Z,14Z,16E,18R)-18-hydroperoxyicosa-5,8,11,14,16-pentaenoic acid
SMILES: CC[C@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO
SELFIES: [C][C][C@H1][Branch2][Ring1][=Branch1][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H30O4/c1-2-19(24-23)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(21)22/h4-7,10-13,15,17,19,23H,2-3,8-9,14,16,18H2,1H3,(H,21,22)/b6-4-,7-5-,12-10-,13-11-,17-15+/t19-/m1/s1
Topological polar surface area: 66.8
XLogP: 4.6
The molecule is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(2E,6Z,9Z,12Z,15Z,18Z)-tetracosa-2,6,9,12,15,18-hexaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/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][=C][\C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.9