introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 3beta-sterol that is ergosterol having an additional double bond at position 14. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-ergostane.
IUPAC name: (3S,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC=C2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][=C][C][=C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,12,18-20,22,24,26,29H,11,13-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,26-,27-,28+/m0/s1
Topological polar surface area: 20.2
XLogP: 6.8
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 15-oxoprostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-oxoprostaglandin F2alpha.
IUPAC name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate
SMILES: CCCCCC(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][C@H1][Ring1][#C][O]
InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1
Topological polar surface area: 97.7
XLogP: 3.3
The molecule is an L-cysteine derivative in which the sulfur atom carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with L-cysteine, the sulfur atom of cysteine reacting with the double bond function of HNE via formation of a Michael adduct.
IUPAC name: (2R)-2-amino-3-(1,4-dihydroxynonan-3-ylsulfanyl)propanoic acid
SMILES: CCCCCC(O)C(CCO)SC[C@H](N)C(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][O][C][Branch1][Ring2][C][C][O][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H25NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h9-11,14-15H,2-8,13H2,1H3,(H,16,17)/t9-,10?,11?/m0/s1
Topological polar surface area: 129.0
XLogP: -1.3
The molecule is an isoquinolinol that is 5-hydroxyisoquinolin-1(2H)-one which has been substituted at positions 4 and 8 by phenyl and methoxy groups, repectively. Isolated from the fermentation of an endophytic fungus Penicillium sp. R22 in Nerium indicum. It displayed weak antibacterial activity. It has a role as an antifungal agent and a fungal metabolite. It is an isoquinolinol and an aromatic ether.
IUPAC name: 5-hydroxy-8-methoxy-4-phenyl-2H-isoquinolin-1-one
SMILES: COc1ccc(O)c2c(-c3ccccc3)cnc(O)c12
SELFIES: [C][O][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][O][=C][Ring2][Ring1][C][Ring1][=N]
InChI: InChI=1S/C16H13NO3/c1-20-13-8-7-12(18)14-11(9-17-16(19)15(13)14)10-5-3-2-4-6-10/h2-9,18H,1H3,(H,17,19)
Topological polar surface area: 58.6
XLogP: 2.1
The molecule is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in dichromic acid. It is a chromium oxoanion and a monovalent inorganic anion. It is a conjugate base of a dichromic acid. It is a conjugate acid of a dichromate(2-).
IUPAC name: hydroxy-(oxido(dioxo)chromio)oxy-dioxochromium
SMILES: [Cr+].[Cr].[O-].[OH-].[O].[O].[O].[O].[O]
SELFIES: [Cr+1].[Cr].[O-1].[OH1-1].[OH0].[OH0].[OH0].[OH0].[OH0]
InChI: InChI=1S/2Cr.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1
Topological polar surface area: 121.0
The molecule is a docosanoid anion that is the conjugate base of (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion, a hydroxy fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.
IUPAC name: (4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1
Topological polar surface area: 80.6
XLogP: 4.8
The molecule is a member of the class of piperazines that is piperazine in which one of the nitrogens is substituted with a formyl group, while the other is substituted with a dichloroacetyl group. An antispermatogenic agent. It has a role as an antispermatogenic agent. It is a member of piperazines, a member of formamides, a tertiary carboxamide and an organochlorine compound.
IUPAC name: 4-(2,2-dichloroacetyl)piperazine-1-carbaldehyde
SMILES: O=CN1CCN(C(=O)C(Cl)Cl)CC1
SELFIES: [O][=C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][C][Ring1][O]
InChI: InChI=1S/C7H10Cl2N2O2/c8-6(9)7(13)11-3-1-10(5-12)2-4-11/h5-6H,1-4H2
Topological polar surface area: 40.6
XLogP: 0.4
The molecule is a straight-chain 3-hydroxy monocarboxylic acid comprising a butyric acid core with a single hydroxy substituent in the 3- position; a ketone body whose levels are raised during ketosis, used as an energy source by the brain during fasting in humans. Also used to synthesise biodegradable plastics. It has a role as a human metabolite. It is a 3-hydroxy monocarboxylic acid, a hydroxybutyric acid and an (omega-1)-hydroxy fatty acid. It derives from a butyric acid. It is a conjugate acid of a 3-hydroxybutyrate.
IUPAC name: 3-hydroxybutanoic acid
SMILES: CC(O)CC(=O)O
SELFIES: [C][C][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
Topological polar surface area: 57.5
XLogP: -0.5
The molecule is a dieter obtained by the formal condensation of fumaric acid with ethanol. It has a role as a metabolite. It derives from a fumaric acid.
IUPAC name: diethyl (E)-but-2-enedioate
SMILES: CCOC(=O)/C=C/C(=O)OCC
SELFIES: [C][C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+
Topological polar surface area: 52.6
XLogP: 0.9
The molecule is an O-acylcarnitine having (9Z,12Z,15Z)-3-hydroxyoctadecatrienoyl 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-[(9Z,12Z,15Z)-3-hydroxyoctadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(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][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/C25H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h6-7,9-10,12-13,22-23,27H,5,8,11,14-21H2,1-4H3/b7-6-,10-9-,13-12-
Topological polar surface area: 86.7
XLogP: 5.1
The molecule is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4. It has a role as a plant metabolite and an antihypertensive agent. It is a member of chalcones and a member of phenols. It derives from a trans-chalcone.
IUPAC name: (E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
SMILES: O=C(/C=C/c1ccc(O)cc1)c1ccccc1
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+
Topological polar surface area: 37.3
XLogP: 2.7
The molecule is an acyl-CoA(4-) that is the tetraanion of choloyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a steroidal acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a choloyl-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-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]propyl]amino]butoxy]-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]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[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@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 461.0
XLogP: -2.2
The molecule is a vanadium oxoanion that is a trianion with formula VO4 in which the vanadium is in the +5 oxidation state and is attached to four oxygen atoms. It has a role as an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, an EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a trivalent inorganic anion and a vanadium oxoanion. It is a conjugate base of a hydrogenvanadate.
IUPAC name: trioxido(oxo)vanadium
SMILES: [O-].[O-].[O-].[O].[V]
SELFIES: [O-1].[O-1].[O-1].[OH0].[V]
InChI: InChI=1S/4O.V/q;3*-1;
Topological polar surface area: 86.2
The molecule is a member of the class of oxidized luciferins that is obtained via formal oxidative cleavage of Renilla luciferin. It has a role as a member of oxidized luciferins. It is a member of pyrazines, an organic peroxide, a member of phenols, an aromatic amine and a secondary amino compound. It derives from a Renilla luciferin.
IUPAC name: 4-benzyl-4-[[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]amino]dioxetan-3-one
SMILES: O=C1OOC1(Cc1ccccc1)N=c1[nH]cc(-c2ccc(O)cc2)nc1Cc1ccccc1
SELFIES: [O][=C][O][O][C][Ring1][Ring2][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][NH1][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C26H21N3O4/c30-21-13-11-20(12-14-21)23-17-27-24(22(28-23)15-18-7-3-1-4-8-18)29-26(25(31)32-33-26)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,27,29)
Topological polar surface area: 93.6
XLogP: 5.0
The molecule is a dialdehyde in which the two carbaldehyde functions are at positions 3 and 5 of 4-methyl-1,4-dihydropyridine. Although the compound is an entity in its own right, the nitrogen of the dihydropyridine ring may also arise from the epsilon-amino group of a lysine residue within a protein [MDHDC-protein adduct; malonaldedehyde (synonym malondialdehyde) acetaldehyde (MAA)-protein adduct]. It has a role as an epitope. It is a dialdehyde and a dihydropyridine.
IUPAC name: 4-methyl-1,4-dihydropyridine-3,5-dicarbaldehyde
SMILES: CC1C(C=O)=CNC=C1C=O
SELFIES: [C][C][C][Branch1][Ring1][C][=O][=C][N][C][=C][Ring1][Branch2][C][=O]
InChI: InChI=1S/C8H9NO2/c1-6-7(4-10)2-9-3-8(6)5-11/h2-6,9H,1H3
Topological polar surface area: 46.2
XLogP: -0.1
The molecule is a hydracid. It is a conjugate acid of a tellurocyanate. It is a tautomer of a tellurocyanic acid.
SMILES: N=C=[Te]
SELFIES: [N][=C][=Te]
InChI: InChI=1S/CHNTe/c2-1-3/h2H
Topological polar surface area: 23.8
The molecule is a cholestanoid that is 5alpha-cholesta-8-en-3beta-ol bearing two additional methyl substituents at position 4. It has a role as a mouse metabolite. It is a 3beta-sterol, a cholestanoid and a tetracyclic triterpenoid.
IUPAC name: (3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1
Topological polar surface area: 20.2
XLogP: 8.8
The molecule is a member of the class of pterocarpans that is 3,9-dihydroxypterocarpan substituted with prenyl groups at positions 4 and 10 (the 6aR,11aR stereoisomer). Isolated from Erythrina stricta and Erythrina zeyheri, it exhibits antibacterial, antimycobacterial, antiplasmodial and cytotoxic activities. It has a role as an antibacterial agent, an antineoplastic agent, an antiplasmodial drug and a plant metabolite. It is a member of pterocarpans and a member of phenols. It derives from a (6aR,11aR)-3,9-dihydroxypterocarpan.
IUPAC name: (6aR,11aR)-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILES: CC(C)=CCc1c(O)ccc2c1O[C@H]1c3ccc(O)c(CC=C(C)C)c3OC[C@@H]21
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C@H1][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][O][C][C@@H1][Ring2][Ring1][Ring1][Ring1][S]
InChI: InChI=1S/C25H28O4/c1-14(2)5-7-17-21(26)12-10-19-23(17)28-13-20-16-9-11-22(27)18(8-6-15(3)4)24(16)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1
Topological polar surface area: 58.9
XLogP: 6.1
The molecule is a branched amino octasaccharide made up from two repeating (1->3)-linked N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl units that are in turn joined to N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose via a (1->4)-linkage. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino octasaccharide.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5N=C(C)O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3N=C(C)O)[C@H]2O[C@@H]2O[C@@H](C)[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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch1][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][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][Ring2][Ring2][=N][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][O][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][Ring2][#Branch1][O][O]
InChI: InChI=1S/C54H91N3O39/c1-12-26(67)35(76)37(78)51(82-12)95-45-44(32(73)20(9-61)87-53(45)90-40-22(11-63)89-49(24(34(40)75)56-15(4)65)92-42-30(71)18(7-59)84-47(81)39(42)80)94-50-25(57-16(5)66)41(29(70)19(8-60)86-50)91-54-46(96-52-38(79)36(77)27(68)13(2)83-52)43(31(72)21(10-62)88-54)93-48-23(55-14(3)64)33(74)28(69)17(6-58)85-48/h12-13,17-54,58-63,67-81H,6-11H2,1-5H3,(H,55,64)(H,56,65)(H,57,66)/t12-,13-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49-,50+,51-,52-,53-,54-/m0/s1
Topological polar surface area: 651.0
XLogP: -13.3
The molecule is a branched-chain saturated fatty acid comprising tetradecanoic acid carrying a 12-methyl substituent. It is a long-chain fatty acid and a branched-chain saturated fatty acid.
IUPAC name: 12-methyltetradecanoic acid
SMILES: CCC(C)CCCCCCCCCCC(=O)O
SELFIES: [C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
Topological polar surface area: 37.3
XLogP: 5.5
The molecule is a bile acid anion that is the conjugate base of hyodeoxycholic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a hyodeoxycholic acid.
IUPAC name: (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][O][C@@H1][C][C@H1][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/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
Topological polar surface area: 80.6
XLogP: 5.6
The molecule is a 1,2-diacyl-sn-glycerol 3-diphosphate in which both of the phosphatidyl acyl groups are specified as octanoyl. It is a 1,2-diacyl-sn-glycerol 3-diphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycerol 3-diphosphate(3-).
IUPAC name: [(2R)-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2-octanoyloxypropyl] octanoate
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C19H38O11P2/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24)/t17-/m1/s1
Topological polar surface area: 166.0
XLogP: 3.2
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-C-methyl-D-erythritol 4-phosphate; major species at pH 7.3. It is a conjugate base of a 2-C-methyl-D-erythritol 4-(dihydrogen phosphate).
IUPAC name: [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate
SMILES: C[C@](O)(CO)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1
Topological polar surface area: 133.0
XLogP: -3.5
The molecule is an organic cation that is the conjugate acid of 6-hydroxypseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of a 6-hydroxypseudooxynicotine.
IUPAC name: methyl-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]azanium
SMILES: C[NH2+]CCCC(=O)c1ccc(O)nc1
SELFIES: [C][NH2+1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1]
InChI: InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/p+1
Topological polar surface area: 62.8
XLogP: -0.5
The molecule is a 1,1-bis(phosphonic acid) consisting of methane substituted by two phosphonic acid groups. It has a role as a bone density conservation agent and a chelator.
IUPAC name: phosphonomethylphosphonic acid
SMILES: O=P(O)(O)CP(=O)(O)O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][C][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)
Topological polar surface area: 115.0
XLogP: -3.3
The molecule is a tricarboxylic acid that consists of hex-1-ene having three carboxy groups located at positions 1, 2 and 6 (the Z-geoisomer). It is a conjugate acid of a cis-trihomoaconitate(3-).
IUPAC name: (Z)-hex-1-ene-1,2,6-tricarboxylic acid
SMILES: O=C(O)/C=C(/CCCCC(=O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][Branch1][#Branch2][/C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H12O6/c10-7(11)4-2-1-3-6(9(14)15)5-8(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)/b6-5-
Topological polar surface area: 112.0
XLogP: 0.2
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 cyclopropyl and keto functions attached at position 3.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-16-[(1S,2R)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl]hexadecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC
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][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][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C84H164O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-81,83,86H,4-77H2,1-3H3,(H,87,88)/t78-,79+,80-,81+,83+/m0/s1
Topological polar surface area: 74.6
XLogP: 39.3