introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxolithocholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxocholan-24-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-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]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-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]3CC[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][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][Ring1][Ring1][S][C]
InChI: InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 417.0
XLogP: 0.1
The molecule is a member of the class of neraminic acids that is beta-D-Galp-(1->3)-2-acetamido-2-deoxy-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp in which position 3 of the Galp residue is attached to position 2 of the N-glycolylneuraminic acid.
IUPAC name: (2S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)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](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][Ring1][O][C@@H1][C@H1][Branch2][Ring2][#Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Branch1][C@@H1][Branch1][C][O][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][Ring2][Ring2][=Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][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]
InChI: InChI=1S/C37H62N2O30/c1-9(46)38-18-29(67-34-25(56)22(53)20(51)12(4-41)63-34)21(52)13(5-42)62-33(18)66-28-15(7-44)64-35(65-27-14(6-43)61-32(58)24(55)23(27)54)26(57)31(28)69-37(36(59)60)2-10(47)17(39-16(49)8-45)30(68-37)19(50)11(48)3-40/h10-15,17-35,40-45,47-48,50-58H,2-8H2,1H3,(H,38,46)(H,39,49)(H,59,60)/t10-,11+,12+,13+,14+,15+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,37-/m0/s1
Topological polar surface area: 523.0
XLogP: -11.6
The molecule is an oxoicosatetraenoic acid having a 5-oxo group; and (6E)-, (8Z), (11Z)- and (14Z)-double bonds. It has a role as a human metabolite, a mouse metabolite and an immunomodulator. It derives from an icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of a 5-oxo-ETE(1-).
IUPAC name: (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+
Topological polar surface area: 54.4
XLogP: 5.1
The molecule is a member of the class of coumarins that is 2H,8H-pyrano[3,2-g]chromen-2-one substituted by geminal methyl groups at position 8, a hydroxy group at position 5, and a 2-methylbut-3-en-2-yl group at positions 7 and 10. It has a role as a plant metabolite. It is a member of coumarins, a member of phenols and an organic heterotricyclic compound.
IUPAC name: 5-hydroxy-2,2-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
SMILES: C=CC(C)(C)C1=Cc2c(c(C(C)(C)C=C)c3oc(=O)ccc3c2O)OC1(C)C
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][S][O][O][C][Ring2][Ring1][Branch1][Branch1][C][C][C]
InChI: InChI=1S/C24H28O4/c1-9-22(3,4)16-13-15-19(26)14-11-12-17(25)27-20(14)18(23(5,6)10-2)21(15)28-24(16,7)8/h9-13,26H,1-2H2,3-8H3
Topological polar surface area: 55.8
XLogP: 5.9
The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has R-configuration, whilst that attached to the hydroxy group has S-configuration. It is an enantiomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.
IUPAC name: (5S,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILES: N[C@@H]1C(C(=O)O)=CC=C[C@@H]1O
SELFIES: [N][C@@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m0/s1
Topological polar surface area: 83.6
XLogP: -2.8
The molecule is the (S)-camphorsulfonate salt of trimethaphan. It has a role as an antihypertensive agent. It contains a trimethaphan and a (S)-camphorsulfonate.
IUPAC name: 3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILES: CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1
SELFIES: [C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][Ring1][N].[O][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S+1][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C22H25N2OS.C10H16O4S/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-6,8-11,19-21H,7,12-16H2;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1/t;7-,10-/m.1/s1
Topological polar surface area: 107.0
The molecule is a member of the class of cyclohexanones that is cyclohexane-1,4-dionecarrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the R-enantiomer). It has a role as a bacterial metabolite. It derives from a cyclohexane-1,4-dione.
IUPAC name: (6R)-2,2,6-trimethylcyclohexane-1,4-dione
SMILES: C[C@@H]1CC(=O)CC(C)(C)C1=O
SELFIES: [C][C@@H1][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3/t6-/m1/s1
Topological polar surface area: 34.1
XLogP: 0.9
The molecule is a tetracenomycin that is 1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a tetracenomycin, a member of tetracenequinones, a hydroxy monocarboxylic acid and a member of phenols. It is a conjugate acid of a tetracenomycin D3(1-).
IUPAC name: 3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxotetracene-2-carboxylic acid
SMILES: Cc1c(C(=O)O)c(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3=O
SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][#C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][S][=O]
InChI: InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)
Topological polar surface area: 152.0
XLogP: 3.7
The molecule is the carbohydrate acid derivative anion that is the conjugate base of baicalin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a baicalin.
IUPAC name: (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2[O-])[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring2][C][O][C][=C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][C][=Ring1][=N][C][Branch1][C][O][=C][Ring2][Ring1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-1/t16-,17-,18+,19-,21+/m0/s1
Topological polar surface area: 186.0
XLogP: 1.8
The molecule is an amino alcohol resulting from the formal reduction of the carboxy group of L-phenylalanine to the corresponding alcohol. It is a member of amphetamines, an amino alcohol, a primary amino compound and a primary alcohol.
IUPAC name: (2S)-2-amino-3-phenylpropan-1-ol
SMILES: N[C@H](CO)Cc1ccccc1
SELFIES: [N][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1
Topological polar surface area: 46.2
XLogP: 0.7
The molecule is a dialkyl phosphate having ethyl as the alkyl group. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a diethylphosphate(1-).
IUPAC name: diethyl hydrogen phosphate
SMILES: CCOP(=O)(O)OCC
SELFIES: [C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C]
InChI: InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)
Topological polar surface area: 55.8
XLogP: -0.3
The molecule is a member of the class of indazoles that is 1H-indazole that is substituted at position 3 by a 6-(cis-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of indazoles, a member of pyrimidines, a member of morpholines, a member of cyclopropanes, an aromatic ether and a tertiary amino compound.
IUPAC name: (2R,6S)-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
SMILES: C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
SELFIES: [C][C@@H1][C][N][Branch2][Ring2][Branch1][C][=C][C][Branch2][Ring1][=Branch2][C][=N][NH1][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][C][C][C][Ring1][Ring2][C][=C][Ring1][=C][Ring1][O][=N][C][=N][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][C][O][Ring2][Ring1][O]
InChI: InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+
Topological polar surface area: 76.2
XLogP: 3.2
The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(2-hydroxyheptadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C39H79N2O7P/c1-7-8-9-10-11-12-13-14-15-18-22-25-28-31-38(43)39(44)40-36(34-48-49(45,46)47-33-32-41(4,5)6)37(42)30-27-24-21-19-16-17-20-23-26-29-35(2)3/h27,30,35-38,42-43H,7-26,28-29,31-34H2,1-6H3,(H-,40,44,45,46)/b30-27+/t36-,37+,38?/m0/s1
Topological polar surface area: 128.0
XLogP: 11.3
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 (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-triacontatetraenoyl-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] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=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][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C51H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,38-40,44-46,50,61-62H,4-7,10,13,16,19-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 389.0
XLogP: 6.3
The molecule is the conjugate base of cocaine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a tropane alkaloid and an ammonium ion derivative. It is a conjugate acid of a cocaine.
IUPAC name: methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILES: COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][C][C][C@H1][Ring1][S][NH1+1][Ring1][Branch1][C]
InChI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1
Topological polar surface area: 57.0
XLogP: 2.3
The molecule is a potassium salt in which dihydrogen phosphate(1-) is the counterion. It has a role as a fertilizer. It is a potassium salt and an inorganic phosphate.
IUPAC name: potassium;dihydrogen phosphate
SMILES: O=P([O-])(O)O.[K+]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O][O].[K+1]
InChI: InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1
Topological polar surface area: 80.6
The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (10Z,13Z,16Z)-docosatrienoyl and hexadecanoyl respectively. It has a role as a human metabolite. It derives from a (10Z,13Z,16Z)-docosatrienoic acid and a hexadecanoic acid.
IUPAC name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
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][O][C][C@H1][Branch2][Ring1][S][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,39,42-47,50-54H,3-10,12,14-16,19,22-38H2,1-2H3,(H,55,56)/b13-11-,18-17-,21-20-/t39-,42?,43-,44+,45-,46-,47?/m1/s1
Topological polar surface area: 210.0
XLogP: 11.2
The molecule is a cardiolipin derivative in which three of the phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl) with the fourth being 12-aminolauroyl (12-aminododecanoyl). It is a conjugate acid of a 12-aminolauroyl tripalmitoyl cardiolipin(2-).
IUPAC name: [(2R)-3-[[(2S)-3-[[(2R)-3-(12-aminododecanoyloxy)-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
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][=Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C69H135NO17P2/c1-4-7-10-13-16-19-22-25-28-32-37-42-47-52-66(72)80-59-64(86-68(74)54-49-44-39-33-29-26-23-20-17-14-11-8-5-2)61-84-88(76,77)82-57-63(71)58-83-89(78,79)85-62-65(60-81-67(73)53-48-43-38-35-31-36-41-46-51-56-70)87-69(75)55-50-45-40-34-30-27-24-21-18-15-12-9-6-3/h63-65,71H,4-62,70H2,1-3H3,(H,76,77)(H,78,79)/t63-,64+,65+/m0/s1
Topological polar surface area: 263.0
XLogP: 19.8
The molecule is a limonoid that is azadiradione substituted by a hydroxy group at position 17. It has been isolated from Azadirachta indica. It has a role as a metabolite, a plant metabolite and an enzyme inhibitor. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from an azadiradione.
IUPAC name: [(5R,7R,8R,9R,10R,13R,17S)-17-(furan-3-yl)-17-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-5,6,7,9,11,12-hexahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@@]3(O)c3ccoc3)[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][C][=O][C@@][Ring1][#Branch1][Branch1][C][O][C][C][=C][O][C][=Ring1][Branch1][C@@][Ring1][P][Ring2][Ring1][=N][C]
InChI: InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28+/m1/s1
Topological polar surface area: 93.8
XLogP: 3.9
The molecule is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-jasmonic acid with the amino group of L-isoleucine. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative and a fatty amide. It is a conjugate acid of a N-[(3R)-jasmonyl]-L-isoleucinate.
IUPAC name: (2S,3S)-3-methyl-2-[[2-[(1R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoic acid
SMILES: CC/C=C\CC1C(=O)CC[C@@H]1CC(O)=N[C@H](C(=O)O)[C@@H](C)CC
SELFIES: [C][C][/C][=C][\C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][C]
InChI: InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13+,14?,17-/m0/s1
Topological polar surface area: 83.5
XLogP: 2.7
The molecule is a fumarate salt prepared from (S,S)-formoterol by reaction of one molecule of fumaric acid for every two molecules of (S,S)-formoterol. It contains a (S,S)-formoterol(1+). It is an enantiomer of an arformoterol fumarate.
IUPAC name: (E)-but-2-enedioic acid;N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
SMILES: COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(N=CO)c2)cc1.COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(N=CO)c2)cc1.O=C(O)/C=C/C(=O)O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][=C][O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1].[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][=C][O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1].[O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m00./s1
Topological polar surface area: 256.0
The molecule is an enoate ester resulting from the formal condensation of both carboxy groups of fumaric acid with methanol. Used for treatment of adults with relapsing forms of multiple sclerosis. It has a role as an immunomodulator and an antipsoriatic. It is an enoate ester, a methyl ester and a diester. It derives from a methanol and a fumaric acid.
IUPAC name: dimethyl (E)-but-2-enedioate
SMILES: COC(=O)/C=C/C(=O)OC
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
Topological polar surface area: 52.6
XLogP: 0.7
The molecule is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxydecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxydecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxydecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCC(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][Branch1][C][O][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/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19?,20-,24-,25-,26+,30-/m1/s1
Topological polar surface area: 421.0
XLogP: -3.2