introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-methylmalic acid; major microspecies at pH 7.3 It has a role as a human metabolite. It is a conjugate base of a 3-methylmalic acid.
IUPAC name: 2-hydroxy-3-methylbutanedioate
SMILES: CC(C(=O)[O-])C(O)C(=O)[O-]
SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2
Topological polar surface area: 101.0
XLogP: 0.5
The molecule is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. It includes a R-hydroxy group at position 11 and a (3-methyl-2-oxopentanoyl)amino group at position at position 18 with a S-methyl group. It acts as a proteasome inhibitor and is obtained from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, a proteasome inhibitor, an antineoplastic agent, a bacterial metabolite and a fungal metabolite. It is a macrocycle, a lactam, a secondary alcohol, a tertiary alcohol, a member of indoles and a member of phenols.
IUPAC name: (10S,11R,12S,15S,18S)-15-(2-amino-2-oxoethyl)-10,11,23-trihydroxy-18-[[(3S)-3-methyl-2-oxopentanoyl]amino]-9,14,17-trioxo-N-[(Z)-prop-1-enyl]-8,13,16-triazatetracyclo[18.3.1.02,7.06,10]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide
SMILES: C/C=C\N=C(O)[C@H]1N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H](NC(=O)C(=O)[C@@H](C)CC)Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@@H]1O
SELFIES: [C][/C][=C][\N][=C][Branch1][C][O][C@H1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@][Ring1][=Branch1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20-,21-,25-,27+,33-/m0/s1
Topological polar surface area: 266.0
XLogP: -0.4
The molecule is a tripeptide composed of L-Met, L-Leu and L-Phe in a linear sequence with a formyl group at the amino terminus. It acts as a potent inducer of leucocyte chemotaxis and macrophage activator as well as a ligand for the FPR receptor.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILES: CSCC[C@H](N=CO)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][Ring2][N][=C][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1
Topological polar surface area: 150.0
XLogP: 1.5
The molecule is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and capryl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a decanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.
IUPAC name: [(2R)-2-acetyloxy-3-hexadecoxypropyl] decanoate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCC)OC(C)=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch1][S][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C31H60O5/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-26-34-27-30(36-29(3)32)28-35-31(33)25-23-21-19-11-9-7-5-2/h30H,4-28H2,1-3H3/t30-/m1/s1
Topological polar surface area: 61.8
XLogP: 11.8
The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of (E)-caffeic acid with the 5-hydroxy group of shikimic acid. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid, a member of catechols and a carboxylic ester. It derives from a shikimic acid and a trans-caffeic acid. It is a conjugate acid of a 5-[(E)-caffeoyl]shikimate.
IUPAC name: (3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@@H1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1
Topological polar surface area: 145.0
XLogP: 0.2
The molecule is a neolignan with formula C23H28O6, originally isolated from Piper kadsura. It has a role as a platelet-activating factor receptor antagonist and a plant metabolite. It is a bridged compound, a carbobicyclic compound, a cyclic ketone, an enone, a neolignan, a dimethoxybenzene and an acetate ester.
IUPAC name: [(1R,5S,6R,7R,8S)-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
SMILES: C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc(OC)c(OC)c3)[C@H](C1=O)[C@@H]2OC(C)=O
SELFIES: [C][=C][C][C][=C][C@][Branch1][Ring1][O][C][C@H1][Branch1][C][C][C@@H1][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C@H1][Branch1][=Branch1][C][Ring2][Ring1][Ring2][=O][C@@H1][Ring2][Ring1][Ring2][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C23H28O6/c1-7-8-16-12-23(28-6)13(2)19(20(21(16)25)22(23)29-14(3)24)15-9-10-17(26-4)18(11-15)27-5/h7,9-13,19-20,22H,1,8H2,2-6H3/t13-,19+,20-,22+,23+/m1/s1
Topological polar surface area: 71.1
XLogP: 3.1
The molecule is a member of the class of phenoxazines that is 3-imino-1,9-dimethyl-3H-phenoxazine carrying an additional amino substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is an aromatic amine, a phenoxazine, a polyphenol, a member of resorcinols and a ketimine.
IUPAC name: 4-[3-amino-8-(2,4-dihydroxy-6-methylphenyl)-7-imino-1,9-dimethylphenoxazin-2-yl]-5-methylbenzene-1,3-diol
SMILES: Cc1cc(O)cc(O)c1-c1c(N)cc2oc3cc(=N)c(-c4c(C)cc(O)cc4O)c(C)c-3nc2c1C
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Branch1][C][N][C][=C][O][C][=C][C][=Branch1][C][=N][C][Branch1][S][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][=C][Branch1][C][C][C][Ring1][P][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#Branch2][C]
InChI: InChI=1S/C28H25N3O5/c1-11-5-15(32)7-19(34)23(11)25-13(3)27-21(9-17(25)29)36-22-10-18(30)26(14(4)28(22)31-27)24-12(2)6-16(33)8-20(24)35/h5-10,29,32-35H,30H2,1-4H3
Topological polar surface area: 152.0
XLogP: 4.2
The molecule is a menaquinone whose side-chain contains 9 isoprene units in an all-trans-configuration. It has a role as an Escherichia coli metabolite.
IUPAC name: 2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-dione
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O]
InChI: InChI=1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+
Topological polar surface area: 34.1
XLogP: 18.2
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 (3E)-tetradecenoic acid. It is a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-tetradecenoyl-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] (E)-tetradec-3-enethioate
SMILES: CCCCCCCCCC/C=C/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][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/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b14-13+/t24-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.1
The molecule is the organic sodium salt of 4-phenylbutyric acid. A prodrug for phenylacetate, it is used to treat urea cycle disorders. It has a role as a prodrug, an EC 3.5.1.98 (histone deacetylase) inhibitor, a neuroprotective agent and an orphan drug. It contains a 4-phenylbutyrate.
IUPAC name: sodium;4-phenylbutanoate
SMILES: O=C([O-])CCCc1ccccc1.[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[Na+1]
InChI: InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1
Topological polar surface area: 40.1
The molecule is a 3-oxo monocarboxylic acid that is 3-oxohexanoic acid substituted at position 6 by an acetamido group. It is a 3-oxo monocarboxylic acid and a member of acetamides. It derives from a 3-oxohexanoic acid. It is a conjugate acid of a 6-acetamido-3-oxohexanoate.
IUPAC name: 6-acetamido-3-oxohexanoic acid
SMILES: CC(O)=NCCCC(=O)CC(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)
Topological polar surface area: 83.5
XLogP: -0.8
The molecule is a D-galacturonic acid having a 4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid moiety attached at the 4-position. It is a conjugate acid of a 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-).
IUPAC name: (2R,3R,4S)-2-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: O=C(O)C1=C[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2C(=O)O)O1
SELFIES: [O][=C][Branch1][C][O][C][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][O][O][Ring2][Ring1][Branch1]
InChI: InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1
Topological polar surface area: 203.0
XLogP: -3.6
The molecule is a D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-alpha-phenylglycine; major species at pH 7.3. It is a tautomer of a D-alpha-phenylglycine.
IUPAC name: (2R)-2-azaniumyl-2-phenylacetate
SMILES: N[C@@H](C(=O)O)c1ccccc1
SELFIES: [N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1
Topological polar surface area: 67.8
XLogP: -1.1
The molecule is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-coronaridine. It is a conjugate acid of a (-)-coronaridine.
IUPAC name: methyl (1S,15R,17S,18S)-17-ethyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
SMILES: CC[C@H]1C[C@H]2CN3CCC4=C([NH2+]c5ccccc54)[C@](C(=O)OC)(C2)[C@H]13
SELFIES: [C][C][C@H1][C][C@H1][C][N][C][C][C][=C][Branch1][N][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][Branch1][C][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/p+1/t13-,14+,19+,21-/m1/s1
Topological polar surface area: 46.5
XLogP: 3.5
The molecule is a organochlorine compound comprising acetic acid having two 4-chlorophenyl substituents attached at the 2-position. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an acetic acid.
IUPAC name: 2,2-bis(4-chlorophenyl)acetic acid
SMILES: O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)
Topological polar surface area: 37.3
XLogP: 4.5
The molecule is a tricosenoic acid having a double bond at position 22. It has a role as a metabolite. It derives from a hydride of a tricosanoic acid.
IUPAC name: tricos-22-enoic acid
SMILES: C=CCCCCCCCCCCCCCCCCCCCCC(=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][=Branch1][C][=O][O]
InChI: InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2H,1,3-22H2,(H,24,25)
Topological polar surface area: 37.3
XLogP: 10.4
The molecule is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid. It has a role as a human metabolite, an algal metabolite and a Saccharomyces cerevisiae metabolite. It derives from a glutarate(2-). It is a conjugate base of a 2-oxoglutarate(1-).
IUPAC name: 2-oxopentanedioate
SMILES: O=C([O-])CCC(=O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2
Topological polar surface area: 97.3
XLogP: 0.4
The molecule is a member of the class of amino-nitrotoluenes that is 2,6-diaminotoluene bearing a nitro substituent at position 4. It has a role as a xenobiotic metabolite.
IUPAC name: 2-methyl-5-nitrobenzene-1,3-diamine
SMILES: Cc1c(N)cc([N+](=O)[O-])cc1N
SELFIES: [C][C][=C][Branch1][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][N]
InChI: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3
Topological polar surface area: 97.9
XLogP: 0.8
The molecule is a glycosyloxyisoflavone that is genistein attached to alpha-L-6-deoxy-talopyranosyl residues at positions 7 and 4' respectively. Isolated from Kitasatospora kifunensis, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a glycosyloxyisoflavone and a hydroxyisoflavone. It derives from a genistein.
IUPAC name: 5-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
SMILES: C[C@@H]1O[C@@H](Oc2ccc(-c3coc4cc(O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)cc2)[C@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][Branch2][O][C][=C][C][=C][Branch2][Ring2][O][C][=C][O][C][=C][C][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][C][Branch1][C][O][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=N][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C27H30O13/c1-10-19(29)22(32)24(34)26(37-10)39-13-5-3-12(4-6-13)15-9-36-17-8-14(7-16(28)18(17)21(15)31)40-27-25(35)23(33)20(30)11(2)38-27/h3-11,19-20,22-30,32-35H,1-2H3/t10-,11-,19+,20+,22+,23+,24+,25+,26-,27-/m0/s1
Topological polar surface area: 205.0
XLogP: 0.1
The molecule is a member of the class of catechols that is catechol which is substituted by a propyl group at position 3. It is a chemical component in tobacco. It has a role as a bacterial xenobiotic metabolite.
IUPAC name: 3-propylbenzene-1,2-diol
SMILES: CCCc1cccc(O)c1O
SELFIES: [C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C9H12O2/c1-2-4-7-5-3-6-8(10)9(7)11/h3,5-6,10-11H,2,4H2,1H3
Topological polar surface area: 40.5
XLogP: 2.6
The molecule is a steroid glucosiduronic acid that is 2-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a mouse metabolite. It is a beta-D-glucosiduronic acid, an aromatic ether, a 17beta-hydroxy steroid and a steroid glucosiduronic acid. It derives from a 2-methoxy-17beta-estradiol. It is a conjugate acid of a 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
SMILES: COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][Ring1][=Branch1][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C][C@@H1][C@@H1][Ring2][Ring1][Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1
Topological polar surface area: 146.0
XLogP: 2.3
The molecule is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of 3-(2-nitroethyl)indole. It is an aci-nitro compound and a member of indoles.
IUPAC name: N-hydroxy-2-(1H-indol-3-yl)ethanimine oxide
SMILES: [O-][N+](O)=CCc1c[nH]c2ccccc12
SELFIES: [O-1][N+1][Branch1][C][O][=C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14)
Topological polar surface area: 64.8
XLogP: 1.0
The molecule is a D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and palmitoyl as the N-acyl group. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate.
IUPAC name: [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35+,37-,38+,39-,40+/m0/s1
Topological polar surface area: 201.0
XLogP: 10.9
The molecule is a nitrogen hydride. It is a conjugate base of a diazene. It is a conjugate acid of a dinitride(2-).
IUPAC name: iminoazanide
SMILES: [N-]=N
SELFIES: [N-1][=N]
InChI: InChI=1S/HN2/c1-2/h1H/q-1
Topological polar surface area: 24.8
XLogP: 1.5
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of methionine; major species at pH 7.3. It is a tautomer of a methionine.
IUPAC name: 2-azaniumyl-4-methylsulfanylbutanoate
SMILES: CSCCC(N)C(=O)O
SELFIES: [C][S][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
Topological polar surface area: 93.1
XLogP: -1.2
The molecule is a carbobicyclic compound that is 1,2,3,4,4a,5,8,8a-octahydronaphthalene which is substituted by hydroxy groups at positions 1 and 4, an isoopropyl group at position 7, and by methyl groups at positions 1 and 4a (the 1S,4R,4aR,8aR isomer). A sesquiterpenoid plant metabolite. It has a role as a plant metabolite. It is a tertiary alcohol, a secondary alcohol, a carbobicyclic compound, a sesquiterpenoid and a member of octahydronaphthalenes.
IUPAC name: (1R,4S,4aR,8aR)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene-1,4-diol
SMILES: CC(C)C1=CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][=C][C][C@@][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][Ring1][#Branch2][C][Ring1][=C]
InChI: InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13-,14-,15+/m1/s1
Topological polar surface area: 40.5
XLogP: 2.4
The molecule is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries hydroxy substituents at position 1, 6 and 7 and a double bond between C-4 and C-14. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid, a secondary alcohol and a tertiary alcohol.
IUPAC name: (1R,2R,4aR,5R,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,5-triol
SMILES: C=C1CC[C@@H](O)[C@]2(C)CC[C@@](O)(C(C)C)[C@H](O)[C@@H]12
SELFIES: [C][=C][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C][C][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][P][Ring1][N]
InChI: InChI=1S/C15H26O3/c1-9(2)15(18)8-7-14(4)11(16)6-5-10(3)12(14)13(15)17/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12-,13-,14+,15-/m1/s1
Topological polar surface area: 60.7
XLogP: 1.6
The molecule is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethyl-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the antibiotic sulfamethazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.
IUPAC name: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
SMILES: CC(O)=Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
Topological polar surface area: 109.0
XLogP: 0.1