introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 17-hydroxy-2-oxoheptadecyl group. It is a primary alcohol and a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one.
IUPAC name: 4-hydroxy-6-(17-hydroxy-2-oxoheptadecyl)pyran-2-one
SMILES: O=C(CCCCCCCCCCCCCCCO)Cc1cc(O)cc(=O)o1
SELFIES: [O][=C][Branch1][P][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C22H36O5/c23-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19(24)16-21-17-20(25)18-22(26)27-21/h17-18,23,25H,1-16H2
Topological polar surface area: 83.8
XLogP: 5.5
The molecule is the conjugate base of adenosylcobalamin 5'-phosphate, formed by loss of two protons from the 5'-phosphate group. It is an organophosphate oxoanion and an alkylcob(III)alamin. It is a conjugate base of an adenosylcobalamin 5'-phosphate.
IUPAC name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyloxolane-3,4-diol;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[oxido-[(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl phosphate
SMILES: CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1COP(=O)(O)O)[C@H]5CC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)[O-])[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[CH2-][C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Co]
SELFIES: [C][C][=C][N][=C][Branch2][O][Branch2][C][=C][N][=C][Branch2][=Branch2][#Branch2][C][Branch1][C][C][=C][N][C@@][Branch1][C][C][Branch2][#Branch1][=Branch1][C@@H1][N][=C][Ring1][P][C@][Branch1][C][C][Branch2][Branch1][S][C][C][C][Branch1][C][O][=N][C][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][N+1][=C][NH1][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring2][#Branch2][C][C][=Branch1][C][=N][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][Branch1][=Branch2][C][C][C][=Branch1][C][=N][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O-1][C@@H1][Ring2][=Branch1][#Branch2][C][C][C][=Branch1][C][=N][O-1][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][#Branch1][#Branch1][C][C][C][=Branch1][C][=N][O-1].[CH2-1][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].[Co]
InChI: InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;-1;/p-4/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1
Topological polar surface area: 623.0
The molecule is a triterpenoid alcohol that is a constituent of ambergris, an intestinal secretion of the sperm whale Physeter catodon. It has a role as a hypoglycemic agent and a mammalian metabolite. It is a triterpenoid and a tertiary alcohol.
IUPAC name: (1R,2R,4aS,8aS)-1-[(E)-6-(2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILES: C=C1CCCC(C)(C)C1CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
SELFIES: [C][=C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][/C][Branch1][C][C][=C][/C][C][C@@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Branch1][C][C][O]
InChI: InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+/t24?,25-,26+,29-,30+/m0/s1
Topological polar surface area: 20.2
XLogP: 9.6
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 (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is an unsaturated fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-octacosatetraenoyl-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] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=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][=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/C49H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h8-9,11-12,14-15,17-18,36-38,42-44,48,59-60H,4-7,10,13,16,19-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/b9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1
Topological polar surface area: 389.0
XLogP: 5.2
The molecule is the trans-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a trans-aconitate(3-).
IUPAC name: (E)-prop-1-ene-1,2,3-tricarboxylic acid
SMILES: O=C(O)/C=C(\CC(=O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][Branch1][#Branch1][\C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
Topological polar surface area: 112.0
XLogP: -1.0
The molecule is a benzoxazine that is N-(prop-2-yn-1-yl)-2H-1,4-benzoxazin-3(4H)-one which is substituted at position 6 by a 1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl group and at position 7 by a fluorine. A protoporphyrinogen oxidase inhibitor, it is used for the control of weeds in soya, peanuts, and a variety of vegetable and fruit crops. It has a role as a herbicide, an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a teratogenic agent. It is a benzoxazine, a terminal acetylenic compound, a dicarboximide and an organofluorine compound.
IUPAC name: 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILES: C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
SELFIES: [C][#C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2
Topological polar surface area: 66.9
XLogP: 1.8
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both acyl substituents are specified as (9E)-octadecenoyl. It has a role as a mouse metabolite.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][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/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17+,20-18+/t39-/m1/s1
Topological polar surface area: 134.0
XLogP: 10.6
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-D-mannuronic acid; major species at pH 7.3. It is a conjugate base of a GDP-D-mannuronic acid.
IUPAC name: (2S,3S,4S,5S)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)OC4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Branch1][Branch2][C@@H1][O][C@H1][Branch2][Ring2][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][O][C][=Ring2][Ring2][C][NH1][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/p-3/t3-,5-,6+,7+,8-,9+,10+,13-,15?/m1/s1
Topological polar surface area: 353.0
XLogP: -5.5
The molecule is a dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases. It has a role as an environmental contaminant and a xenobiotic. It is an aromatic amide, a member of monofluorobenzenes, a statin (synthetic), a dihydroxy monocarboxylic acid and a member of pyrroles. It derives from a heptanoic acid. It is a conjugate acid of an atorvastatin(1-).
IUPAC name: (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILES: CC(C)c1c(C(O)=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
SELFIES: [C][C][Branch1][C][C][C][=C][Branch1][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
Topological polar surface area: 112.0
XLogP: 5.0
The molecule is a polycyclic ether comprising a linear sequence of five trans-fused oxacycles (three oxepines and two pyrans) which corresponds to the ABCDE ring fragment of ciguatoxin CTX1B. It has a role as an epitope. It is a polycyclic ether and an organic heteropentacyclic compound.
IUPAC name: (1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-triene-4,20-diol
SMILES: C=CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5O[C@@H](/C=C/[C@H](O)CO)C=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@@H]1O
SELFIES: [C][=C][C][C@H1][O][C@H1][C][=C][C@H1][O][C@H1][C@H1][Branch1][C][O][C@H1][O][C@@H1][Branch1][=Branch2][/C][=C][/C@H1][Branch1][C][O][C][O][C][=C][C][C@@H1][Ring1][=N][O][C@@H1][Ring2][Ring1][C][C][C@@H1][Ring2][Ring1][=Branch1][O][C@@H1][Ring2][Ring1][O][C][=C][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C27H36O9/c1-2-4-18-17(30)9-10-19-20(33-18)11-12-21-23(34-19)13-24-27(36-21)25(31)26-22(35-24)6-3-5-16(32-26)8-7-15(29)14-28/h2-3,5,7-12,15-31H,1,4,6,13-14H2/b8-7+/t15-,16+,17-,18+,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1
Topological polar surface area: 127.0
XLogP: 0.1
The molecule is a 3beta-hydroxy steroid that is cathasterone which is lacking the oxo substituent at position 6. It is a 22-hydroxy steroid, a 3beta-hydroxy steroid and a brassinosteroid. It derives from a cathasterone. It derives from a hydride of a 5alpha-campestane.
IUPAC name: (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][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][Ring1][Ring1][S][C]
InChI: InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1
Topological polar surface area: 40.5
XLogP: 8.3
The molecule is a dimeric naphthopyran with formula C32H28O11, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic hemiketal, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.
IUPAC name: 7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
SMILES: COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc5cc6oc(C)cc(=O)c6c(O)c5c4OC)c2c1)OC(C)(O)CC3=O
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][C][=Branch2][Ring2][P][=C][Branch2][Ring2][Branch1][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Branch1][C][O][C][Ring1][=N][=C][Ring2][Ring1][Ring1][O][C][C][Ring2][Ring1][N][=C][Ring2][Ring2][C][O][C][Branch1][C][C][Branch1][C][O][C][C][Ring2][Ring1][S][=O]
InChI: InChI=1S/C32H28O11/c1-13-7-17(33)25-21(42-13)9-14-8-19(39-4)27(30(41-6)22(14)28(25)35)24-16-10-15(38-3)11-20(40-5)23(16)29(36)26-18(34)12-32(2,37)43-31(24)26/h7-11,35-37H,12H2,1-6H3
Topological polar surface area: 150.0
XLogP: 5.4
The molecule is an organic calcium salt that is the monocalcium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).
IUPAC name: calcium;2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-(carboxylatomethyl)azaniumyl]acetate
SMILES: O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-].[Ca+2]
SELFIES: [O][=C][Branch1][C][O-1][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O-1].[Ca+2]
InChI: InChI=1S/C10H16N2O8.Ca/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-2
Topological polar surface area: 169.0
The molecule is a hydrochloride obtained by combining equimolar amounts of (S)-tetrindole and hydrochloric acid. It contains a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole hydrochloride.
IUPAC name: (5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride
SMILES: Cl.c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@H]3CCC1
SELFIES: [Cl].[C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][N][Ring1][=N][C][C][N][C@H1][Ring1][=Branch1][C][C][C][Ring1][#Branch2]
InChI: InChI=1S/C20H26N2.ClH/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;/h9-10,13-14,18,21H,1-8,11-12H2;1H/t18-;/m0./s1
Topological polar surface area: 17.0
The molecule is a straight-chain, monounsaturated fatty acid anion that is the conjugate base of cetoleic acid. It is a long-chain fatty acid anion, an unsaturated fatty acid anion, a straight-chain fatty acid anion and a docosenoate. It is a conjugate base of a cetoleic acid.
IUPAC name: (Z)-docos-11-enoate
SMILES: CCCCCCCCCC/C=C\CCCCCCCCCC(=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][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/p-1/b12-11-
Topological polar surface area: 40.1
XLogP: 10.1
The molecule is a precorrin. It derives from a hydrogenobyrinic acid. It is a conjugate acid of a hydrogenobyrinic acid a,c-diamide(4-) and a hydrogenobyrinic acid a,c-diamide(2-).
IUPAC name: 3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-18-(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
SMILES: C/C1=C2/N=C(/C=C3\N/C(=C(/C)C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=O)O)[C@@](C)(CC(=N)O)[C@@H]3CCC(=O)O)C(C)(C)[C@@H]2CCC(=O)O
SELFIES: [C][/C][=C][/N][=C][Branch2][#Branch1][=C][/C][=C][\N][/C][=Branch2][Branch1][S][=C][Branch1][C][/C][C][=N][C@@][Branch1][C][C][Branch2][Ring1][N][C@@H1][N][=C][Ring1][P][C@][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][Ring1][O][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][Ring2][O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Branch1][Branch2][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1
Topological polar surface area: 322.0
XLogP: -0.7
The molecule is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-2-methylpentadec-2-enoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of an (E)-2-methylpentadec-2-enoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-2-methylpentadec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCC/C=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][Branch1][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/C37H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)36(49)65-20-19-39-27(45)17-18-40-34(48)31(47)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-30(60-62(50,51)52)29(46)35(59-26)44-24-43-28-32(38)41-23-42-33(28)44/h16,23-24,26,29-31,35,46-47H,5-15,17-22H2,1-4H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b25-16+/t26-,29-,30-,31+,35-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.1
The molecule is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of histidine. It has a role as a mammalian metabolite. It is a conjugate acid of a gamma-Glu-His(1-).
IUPAC name: (2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch2][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H16N4O5/c12-7(10(17)18)1-2-9(16)15-8(11(19)20)3-6-4-13-5-14-6/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t7-,8-/m0/s1
Topological polar surface area: 158.0
XLogP: -4.0
The molecule is a dihydroxy monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 2,3-dihydroxy-2-methylpropanoate.
IUPAC name: 2,3-dihydroxy-2-methylpropanoic acid
SMILES: CC(O)(CO)C(=O)O
SELFIES: [C][C][Branch1][C][O][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)
Topological polar surface area: 77.8
XLogP: -1.3
The molecule is a member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy groups at positions 1 and 2 respectively. It has a role as a bacterial xenobiotic metabolite and a mouse metabolite. It is a member of dihydronaphthalenes and a member of naphthalenediols. It derives from a naphthalene-1,2-diol. It derives from a hydride of a 1,2-dihydronaphthalene.
IUPAC name: 1,2-dihydronaphthalene-1,2-diol
SMILES: OC1C=Cc2ccccc2C1O
SELFIES: [O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][O]
InChI: InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H
Topological polar surface area: 40.5
XLogP: 0.8
The molecule is an amino tetrasaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via a beta-linkage and alpha-fucosyl-(1->2)-galactosyl residues attached at the 3-position, also via a beta-linkage. It has a role as an epitope and an antigen. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][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][Ring2][Ring1][Ring2][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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23?,24-,25-,26-/m0/s1
Topological polar surface area: 316.0
XLogP: -6.9