introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glycosyloxyisoflavone that is glycitin substituted by a malonyl group at position 6''. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a hydroxyisoflavone, a malonate ester, a monosaccharide derivative and a methoxyisoflavone. It derives from a glycitin.
IUPAC name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
SMILES: COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][=C][C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=Ring1][=C][C][=C][Ring2][Ring1][C][O][C@@H1][O][C@H1][Branch1][=N][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][S][O]
InChI: InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1
Topological polar surface area: 199.0
XLogP: 0.4
The molecule is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is substituted by 4-chlorobenzenesulfonyl group and a hydrogen attached to the other nitrogen is substituted by propyl group. Chlorpropamide is a hypoglycaemic agent used in the treatment of type 2 (non-insulin-dependent) diabetes mellitus not responding to dietary modification. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea and a member of monochlorobenzenes.
IUPAC name: 1-(4-chlorophenyl)sulfonyl-3-propylurea
SMILES: CCCN=C(O)NS(=O)(=O)c1ccc(Cl)cc1
SELFIES: [C][C][C][N][=C][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
Topological polar surface area: 83.6
XLogP: 2.3
The molecule is pentaanion of 3-hydroxypimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-hydroxypimeloyl-CoA.
IUPAC name: 7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5-hydroxy-7-oxoheptanoate
SMILES: CC(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](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)CCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t15?,16-,21-,22-,23+,27-/m1/s1
Topological polar surface area: 461.0
XLogP: -5.8
The molecule is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z)-octadecatrienoic acid. It is a trans-2-enoyl-CoA and an octadecatrienoyl-CoA. It is a conjugate acid of a (2E,9Z,12Z)-octadecatrienoyl-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] (2E,9Z,12Z)-octadeca-2,9,12-trienethioate
SMILES: CCCCC/C=C\C/C=C\CCCCC/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][=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/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,18-19,26-28,32-34,38,49-50H,4-7,10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 389.0
XLogP: 1.0
The molecule is a 2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexenoic acid. It has a role as a human metabolite. It is a 2-enoyl-CoA, a methyl-branched fatty acyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a 2-methylhexenoyl-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] 2-methylhex-2-enethioate
SMILES: CCCC=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][Branch1][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/C28H46N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 389.0
XLogP: -3.5
The molecule is a cholestanoid that is 5beta-cholestan-26-al substituted by hydroxy groups at positions 3, 7 and 12 respectively. It has a role as a human metabolite. It is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-oxo steroid, a cholestanoid and a steroid aldehyde. It derives from a hydride of a 5beta-cholestane.
IUPAC name: (6R)-2-methyl-6-[(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]heptanal
SMILES: CC(C=O)CCC[C@@H](C)[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][Branch1][Ring1][C][=O][C][C][C][C@@H1][Branch1][C][C][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/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Topological polar surface area: 77.8
XLogP: 5.2
The molecule is a monocarboxylic acid anion resulting from the dprotonation of the carboxy group of 4-(2,4-dichlorophenoxy)butanoic acid (2,4-DB). The major species at pH 7.3. It has a role as an agrochemical, a herbicide and a synthetic auxin. It is a conjugate base of a 2,4-DB.
IUPAC name: 4-(2,4-dichlorophenoxy)butanoate
SMILES: O=C([O-])CCCOc1ccc(Cl)cc1Cl
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)/p-1
Topological polar surface area: 49.4
XLogP: 4.2
The molecule is a third-generation cephalosporin antibiotic bearing pyridinium-1-ylmethyl and {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug, an EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor and a drug allergen. It is a cephalosporin and an oxime O-ether. It is a conjugate acid of a ceftazidime(1-).
IUPAC name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][Branch2][O][/N][=C][Branch2][Ring2][Branch2][\C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch2][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1
Topological polar surface area: 245.0
XLogP: 0.4
The molecule is a sulfonamide that is benzenesulfonamide substituted at positions 3 and 5 by nitro groups and at position 4 by a dipropylamino group. It has a role as a herbicide, an agrochemical and an antimitotic. It is a sulfonamide, a C-nitro compound, an aromatic amine and a tertiary amino compound.
IUPAC name: 4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
SMILES: CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
SELFIES: [C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
Topological polar surface area: 163.0
XLogP: 2.1
The molecule is a sulfide mineral with formula CuFeS2. Chalcopyrite is the most important copper ore It is a sulfide mineral, a member of iron(2+) sulfides and a copper sulfide.
IUPAC name: copper;iron(2+);disulfide
SMILES: [Cu+2].[Fe+2].[S-2].[S-2]
SELFIES: [Cu+2].[Fe+2].[S-2].[S-2]
InChI: InChI=1S/Cu.Fe.2S/q2*+2;2*-2
Topological polar surface area: 2.0
The molecule is 7-Sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by chlorine and that at position 3 is substituted by a benzylsulfanylmethyl group. A diuretic, it is used to treat hypertension and edema. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide.
IUPAC name: 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILES: NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O
SELFIES: [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring2][Ring1][C][=Branch1][C][=O][=O]
InChI: InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
Topological polar surface area: 161.0
XLogP: 1.7
The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisovaleric acid. It has a role as a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA, a hydroxybutanoyl-CoA and a methylbutanoyl-CoA. It derives from a butyryl-CoA and a 3-hydroxyisovaleric acid. It is a conjugate acid of a 3-hydroxyisovaleryl-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] 3-hydroxy-3-methylbutanethioate
SMILES: CC(C)(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][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 409.0
XLogP: -5.7
The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-(E)-O-feruloyl-D-galactaric acid. It is a carbohydrate acid derivative anion and a dicarboxylic acid dianion. It is a conjugate base of a 2-(E)-O-feruloyl-D-galactaric acid.
IUPAC name: (2S,3R,4S,5R)-2,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyhexanedioate
SMILES: COc1cc(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-])ccc1[O-]
SELFIES: [C][O][C][=C][C][Branch2][Ring1][P][/C][=C][/C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][O-1][=C][C][=C][Ring2][Ring1][Branch2][O-1]
InChI: InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/p-2/b5-3+/t11-,12+,13+,14-/m1/s1
Topological polar surface area: 197.0
XLogP: 0.5
The molecule is a thiazolidinemonocarboxylate anion resulting from proton loss from the carboxy group located on the beta-lactam ring of amoxicilloic acid. It is a conjugate base of an amoxicilloic acid.
IUPAC name: (2R,4S)-2-[(R)-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-carboxymethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
SMILES: CC1(C)S[C@H]([C@H](N=C(O)[C@H](N)c2ccc([O-])cc2)C(=O)O)N[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@H1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][N][C@H1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/p-1/t9-,10+,11+,13-/m1/s1
Topological polar surface area: 190.0
XLogP: -3.9
The molecule is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C37H73O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42)/p-2/t35-/m1/s1
Topological polar surface area: 125.0
XLogP: 13.9
The molecule is a carbobicyclic compound that is ML-236C substituted by a hydroxy group at position 8S. It is a fungal metabolite isolated from Penicillium citrinum and exhibits anticholesteremic activity. It has a role as a fungal metabolite, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, an antilipemic drug, an antiatherosclerotic agent, an anticholesteremic drug and an antimicrobial agent. It is a carbobicyclic compound, a member of 2-pyranones, a member of hexahydronaphthalenes, a secondary alcohol and a polyketide. It derives from a ML-236C.
IUPAC name: (4R,6R)-6-[2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILES: C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1
SELFIES: [C][C@H1][C][=C][C][=C][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14+,15-,16-,18-/m0/s1
Topological polar surface area: 66.8
XLogP: 1.9
The molecule is the stable isotope of antimony with relative atomic mass 120.903818, 57.2 atom percent natural abundance and nuclear spin 5/2. It is an antimony(0) and an antimony atom.
IUPAC name: antimony-121
SMILES: [121Sb]
SELFIES: [121Sb]
InChI: InChI=1S/Sb/i1-1
Topological polar surface area: 0.0
The molecule is a 2-acyl-sn-glycero-3-phosphoserine in which the 2-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate acid of a 2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-).
IUPAC name: (2S)-2-amino-3-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@H](N)C(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)36-23(20-28)21-34-37(32,33)35-22-24(27)26(30)31/h6-7,9-10,12-13,15-16,23-24,28H,2-5,8,11,14,17-22,27H2,1H3,(H,30,31)(H,32,33)/b7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1
Topological polar surface area: 166.0
XLogP: 1.2
The molecule is a vinylarene that is benzene carrying a vinyl group. It has been isolated from the benzoin resin produced by Styrax species. It has a role as a mutagen, a plant metabolite and a mouse metabolite. It is a vinylarene, an acyclic olefin, a volatile organic compound and a member of styrenes.
IUPAC name: styrene
SMILES: C=Cc1ccccc1
SELFIES: [C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
Topological polar surface area: 0.0
XLogP: 2.9
The molecule is an organophosphate oxoanion that is the dianion obtained by removal of the two protons from the monophosphate group of (2E,6E)-farnesyl monophosphate. Major species at pH 7.3. It is a conjugate base of a (2E,6E)-farnesyl monophosphate.
IUPAC name: [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/p-2/b14-9+,15-11+
Topological polar surface area: 72.4
XLogP: 3.5
The molecule is an O-acylcarnitine in which the acyl group is specified as heptadecanoyl. It has a role as a rat metabolite, a human metabolite and a biomarker. It derives from a heptadecanoic acid.
IUPAC name: 3-heptadecanoyloxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCCCCCCCCCCCCCC(=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][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/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3
Topological polar surface area: 66.4
XLogP: 8.3
The molecule is a glycol that is cumene carrying two hydroxy substituents at positions 1 and 2 It is a glycol and a member of benzenes. It derives from a hydride of a cumene.
IUPAC name: 2-phenylpropane-1,2-diol
SMILES: CC(O)(CO)c1ccccc1
SELFIES: [C][C][Branch1][C][O][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H12O2/c1-9(11,7-10)8-5-3-2-4-6-8/h2-6,10-11H,7H2,1H3
Topological polar surface area: 40.5
XLogP: 0.6
The molecule is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-D-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 3-amino-D-alanine.
IUPAC name: (2R)-2-amino-3-azaniumylpropanoate
SMILES: NC[C@@H](N)C(=O)O
SELFIES: [N][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m1/s1
Topological polar surface area: 93.8
XLogP: -3.7
The molecule is a bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2. It has a role as a volatile oil component and a metabolite.
IUPAC name: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILES: CC1(C)C2CCC1(C)C(O)C2
SELFIES: [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Branch1][C][O][C][Ring1][Branch2]
InChI: InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3
Topological polar surface area: 20.2
XLogP: 2.7
The molecule is an organic sodium salt having 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate as the counterion. Used in one variant of Masson's trichrome to stain collagen yellow in contrast to the red muscle, but is not in common used. It has a role as a histological dye. It contains a 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate.
IUPAC name: sodium;3-[(4-anilinophenyl)diazenyl]benzenesulfonate
SMILES: O=S(=O)([O-])c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1.[Na+]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][=N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][Branch1].[Na+1]
InChI: InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1
Topological polar surface area: 102.0