introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an epoxide that is oxirane substituted by a phenyl group at position 3 and a 4-nitrophenyl group at position 2 (the trans-isomer). It is an epoxide and a C-nitro compound.
IUPAC name: (2S,3S)-2-(4-nitrophenyl)-3-phenyloxirane
SMILES: O=[N+]([O-])c1ccc([C@@H]2O[C@H]2c2ccccc2)cc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=C][C@@H1][O][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C]
InChI: InChI=1S/C14H11NO3/c16-15(17)12-8-6-11(7-9-12)14-13(18-14)10-4-2-1-3-5-10/h1-9,13-14H/t13-,14-/m0/s1
Topological polar surface area: 58.4
XLogP: 2.7
The molecule is a cobalt corrinoid obtained via amidation of the carboxy group at position c of cob(II)yrinic acid. It derives from a cob(II)yrinic acid. It is a conjugate acid of a cob(II)yrinate c monoamide(5-).
IUPAC name: 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-2,18-bis(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid;cobalt
SMILES: CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]4CCC(=O)O)[C@@](C)(CC([NH-])=O)[C@@H]3CCC(=O)O)C(C)(C)[C@@H]2CCC(=O)O.[Co]
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][=O][O][C@@H1][Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][NH1-1][=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].[Co]
InChI: InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
Topological polar surface area: 305.0
The molecule is a 5-oxo monocarboxylic acid anion that is the conjugate base of tuberonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a tuberonic acid.
IUPAC name: 2-[(1R,2S)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetate
SMILES: O=C([O-])C[C@H]1CCC(=O)[C@H]1C/C=C\CCO
SELFIES: [O][=C][Branch1][C][O-1][C][C@H1][C][C][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][C][/C][=C][\C][C][O]
InChI: InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10+/m1/s1
Topological polar surface area: 77.4
XLogP: 1.0
The molecule is a polyphenol consisting of propane in which both methylene hydrogens at position 2 have been replaced by 2-hydroxyphenyl groups.
IUPAC name: 2-[2-(2-hydroxyphenyl)propan-2-yl]phenol
SMILES: CC(C)(c1ccccc1O)c1ccccc1O
SELFIES: [C][C][Branch1][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C15H16O2/c1-15(2,11-7-3-5-9-13(11)16)12-8-4-6-10-14(12)17/h3-10,16-17H,1-2H3
Topological polar surface area: 40.5
XLogP: 4.1
The molecule is a 3-hydroxypentanoic acid in which the chiral centre at position 3 has R-configuration. It is a conjugate acid of a (R)-3-hydroxypentanoate. It is an enantiomer of a (S)-3-hydroxypentanoic acid.
IUPAC name: (3R)-3-hydroxypentanoic acid
SMILES: CC[C@@H](O)CC(=O)O
SELFIES: [C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1
Topological polar surface area: 57.5
XLogP: 0.0
The molecule is a tripeptide composed of glycine, L-arginine and L-proline joined in sequence by peptide linkages. It derives from a glycine, a L-arginine and a L-proline.
IUPAC name: (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILES: N=C(N)NCCC[C@H](N=C(O)CN)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H24N6O4/c14-7-10(20)18-8(3-1-5-17-13(15)16)11(21)19-6-2-4-9(19)12(22)23/h8-9H,1-7,14H2,(H,18,20)(H,22,23)(H4,15,16,17)/t8-,9-/m0/s1
Topological polar surface area: 177.0
XLogP: -5.8
The molecule is a diterpene alkaloid that is a phytotoxin produced by several Delphinium species. It has a role as a phytotoxin. It is a pyrrolidinone, a dicarboximide, a diterpene alkaloid, an organic heteropolycyclic compound, an ether, a tertiary alcohol, a tertiary amino compound and a benzoate ester. It derives from a hydride of an aconitane.
IUPAC name: [(1S,2R,3S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1C2=O
SELFIES: [C][C][N][C][C@][Branch2][Ring1][=N][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][C@H1][Branch1][Ring1][O][C][C@][C][Ring2][Ring1][N][C@][Branch1][C][O][Branch1][N][C@@H1][Branch1][Ring1][O][C][C@H1][Ring2][Ring1][S][Ring1][Branch2][C@@][Branch1][C][O][C][C@H1][Branch1][Ring1][O][C][C@H1][C][C@@H1][Ring1][P][C@@H1][Ring1][#Branch2][C][Ring1][Branch1][=O]
InChI: InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1
Topological polar surface area: 152.0
XLogP: 0.3
The molecule is a butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the inactive enantiomer of the herbicide fluazifop-P-butyl. It is an enantiomer of a fluazifop-P-butyl.
IUPAC name: butyl (2S)-2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
SMILES: CCCCOC(=O)[C@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
SELFIES: [C][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=C][Ring1][P]
InChI: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m0/s1
Topological polar surface area: 57.6
XLogP: 4.5
The molecule is the hydroxypyrimidine that is pyrimidine mono-substituted at C-2 by a hydroxy group. It has a role as a Lewis base and an electron donor.
IUPAC name: 1H-pyrimidin-2-one
SMILES: Oc1ncccn1
SELFIES: [O][C][=N][C][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
Topological polar surface area: 41.5
XLogP: -1.8
The molecule is a polyprenol diphosphate compound having seventeen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
IUPAC name: [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67-heptadecamethyloctahexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66-heptadecaenyl] phosphono hydrogen phosphate
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/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/CC/C(C)=C/COP(=O)(O)OP(=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][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][/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][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C85H140O7P2/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-91-94(89,90)92-93(86,87)88/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68H2,1-18H3,(H,89,90)(H2,86,87,88)/b70-37+,71-39+,72-41+,73-43+,74-45+,75-47+,76-49+,77-51+,78-53+,79-55+,80-57+,81-59+,82-61+,83-63+,84-65+,85-67+
Topological polar surface area: 113.0
XLogP: 28.6
The molecule is a doubly-charged S-alkyl thiosulfate anion obtained by deprotonation of both thiosulfate OH grous of thiosultap. It is a conjugate base of a thiosultap(1-).
IUPAC name: 2-(dimethylamino)-1,3-bis(sulfonatosulfanyl)propane
SMILES: CN(C)C(CSS(=O)(=O)[O-])CSS(=O)(=O)[O-]
SELFIES: [C][N][Branch1][C][C][C][Branch1][O][C][S][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][S][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)/p-2
Topological polar surface area: 185.0
XLogP: -3.5
The molecule is an amidobenzoate that is the conjugate base of N-octanoylanthranilic acid, arising from the deprotonation of the carboxy group. It derives from an anthranilate and an octanoic acid. It is a conjugate base of a N-octanoylanthranilic acid.
IUPAC name: 2-(octanoylamino)benzoate
SMILES: CCCCCCCC([O-])=Nc1ccccc1C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H21NO3/c1-2-3-4-5-6-11-14(17)16-13-10-8-7-9-12(13)15(18)19/h7-10H,2-6,11H2,1H3,(H,16,17)(H,18,19)/p-1
Topological polar surface area: 69.2
XLogP: 5.5
The molecule is a one-carbon compound that is methanesulfonic acid in which the hydrogens attached to the methyl carbon have been replaced by fluorines. It is a one-carbon compound and a perfluoroalkanesulfonic acid. It is a conjugate acid of a triflate.
IUPAC name: trifluoromethanesulfonic acid
SMILES: O=S(=O)(O)C(F)(F)F
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)
Topological polar surface area: 62.8
XLogP: 0.3
The molecule is a hydroxy monocarboxylic acid anion arising from deprotonation of the carboxy and 5-carboxy groups of rifamycin B; major species at pH 7.3. It is a conjugate base of a rifamycin B.
IUPAC name: 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-oxido-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetate
SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(cc(OCC(=O)[O-])c4c3C2=O)N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
SELFIES: [C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Branch2][Ring1][Branch2][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][Ring1][N][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][N][=C][Branch1][C][O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][Ring1][C]
InChI: InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1
Topological polar surface area: 233.0
XLogP: 6.1
The molecule is an organic heterotricyclic compound, that is 5,10-dioxo-5,10-dihydro-1H-[1,4]thiazino[3,2-g]quinoline 4,4-dioxide substituted at position 7 by a carboxy group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has a role as a metabolite and an anti-inflammatory agent. It is a sulfone, an organic heterotricyclic compound, a monocarboxylic acid, an alkaloid and a member of p-quinones.
IUPAC name: 4,4,5,10-tetraoxo-1H-pyrido[3,2-g][1,4]benzothiazine-7-carboxylic acid
SMILES: O=C(O)c1ccc2c(n1)C(=O)C1=C(NC=CS1(=O)=O)C2=O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][=C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][Ring1][=C][=O]
InChI: InChI=1S/C12H6N2O6S/c15-9-5-1-2-6(12(17)18)14-7(5)10(16)11-8(9)13-3-4-21(11,19)20/h1-4,13H,(H,17,18)
Topological polar surface area: 139.0
XLogP: 0.0
The molecule is a monocarboxylic acid anion that is the conjugate base of m-hydroxyhippuric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acylglycinate. It is a conjugate base of a m-hydroxyhippuric acid.
IUPAC name: 2-[(3-hydroxybenzoyl)amino]acetate
SMILES: O=C(O)CN=C(O)c1cccc([O-])c1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/p-1
Topological polar surface area: 89.5
XLogP: 0.6
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 3-methylbut-2-enoic acid. It has a role as a mouse metabolite. It is a short-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a but-2-enoyl-CoA and a 3-methylbut-2-enoic acid. It is a conjugate acid of a 3-methylbut-2-enoyl-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-methylbut-2-enethioate
SMILES: CC(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][Branch1][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/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
Topological polar surface area: 389.0
XLogP: -4.2
The molecule is a pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl substituent at the 4-position. It has a role as a fluorochrome. It is a tertiary amine, a pyridinium ion and a quaternary ammonium ion.
IUPAC name: 3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium
SMILES: CCCCN(CCCC)c1ccc(C=CC=CC=Cc2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1
SELFIES: [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][C][=C][C][=C][C][=N+1][Branch1][#C][C][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][C][=C][Ring1][S][C][=C][Ring2][Ring1][N]
InChI: InChI=1S/C34H53N3/c1-6-11-27-36(28-12-7-2)34-22-20-32(21-23-34)18-15-13-14-16-19-33-24-29-35(30-25-33)26-17-31-37(8-3,9-4)10-5/h13-16,18-25,29-30H,6-12,17,26-28,31H2,1-5H3/q+2
Topological polar surface area: 7.1
XLogP: 8.6
The molecule is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmitoleoyl-sn-glycerol 3-phosphate It is a conjugate base of a 1-palmitoleoyl-sn-glycerol 3-phosphate.
IUPAC name: [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]
SELFIES: [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][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/p-2/b8-7-/t18-/m1/s1
Topological polar surface area: 119.0
XLogP: 4.0
The molecule is a benzoate anion arising from deprotonation of the carboxy group of 2-formylbenzoic acid; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite and a mouse metabolite. It is a member of benzoates and an aldehydic acid anion. It is a conjugate base of a 2-formylbenzoic acid.
IUPAC name: 2-formylbenzoate
SMILES: O=Cc1ccccc1C(=O)[O-]
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/p-1
Topological polar surface area: 57.2
XLogP: 1.6
The molecule is a member of phenylacetyl-CoAs. It has a role as a mouse metabolite. It derives from a phenylacetyl-CoA and a 4-hydroxyphenylacetic acid.
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-(4-hydroxyphenyl)ethanethioate
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)Cc1ccc(O)cc1
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][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 409.0
XLogP: -4.4
The molecule is a pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of the carboxy group of trans-4-coumaric acid with the hydroxy group at position 3 of actinidic acid (the 2alpha,3beta stereoisomer). It is isolated from the roots of Actinidia arguta and exhibits inhibitory activity towards pancreatic lipase. It has a role as a metabolite and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid, a secondary alcohol and a primary alcohol. It derives from a trans-4-coumaric acid and an actinidic acid.
IUPAC name: (1R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C
SELFIES: [C][=C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Branch1][=Branch2][=C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][S][C][C@@H1][Ring2][Ring2][Branch2][C@H1][Ring2][Ring2][N][C]
InChI: InChI=1S/C39H52O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(42)33(36(4,22-40)29(35)16-17-38(30,37)6)46-31(43)14-9-25-7-10-26(41)11-8-25/h7-12,14,24,28-30,32-33,40-42H,1,13,15-22H2,2-6H3,(H,44,45)/b14-9+/t24-,28+,29+,30+,32-,33-,35-,36-,37+,38+,39-/m0/s1
Topological polar surface area: 124.0
XLogP: 6.6
The molecule is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 3 is substituted by a methoxy group. It is a metabolite of kynurenine. It has a role as a mammalian metabolite. It is a member of benzoic acids and an aminobenzoic acid. It derives from an anthranilic acid. It is a conjugate acid of a 3-methoxyanthranilate.
IUPAC name: 2-amino-3-methoxybenzoic acid
SMILES: COc1cccc(C(=O)O)c1N
SELFIES: [C][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][N]
InChI: InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
Topological polar surface area: 72.6
XLogP: 1.6
The molecule is a cardenolide glycoside that is gitoxigenin in which the 3beta-hydroxy group has been glycosylated with tridigitoxose. It derives from a gitoxigenin.
IUPAC name: 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
SELFIES: [C][C@H1][O][C@@H1][Branch2][#Branch1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C@][Ring1][P][Ring1][=N][O][C][Ring2][Ring1][O][O][C@@H1][Ring2][Ring2][Ring1][C][O][C@@H1][Ring2][Ring2][N][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
Topological polar surface area: 203.0
XLogP: 1.5
The molecule is a germacranolide isolated from Laurus nobilis L. and which has been shown to exhibit allergenic activity. It has a role as an allergen and a metabolite.
IUPAC name: [(4S,5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
SMILES: C=C1C(=O)OC2C/C(C)=C/CC/C(C)=C/[C@H](OC(C)=O)C12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring1][Ring2][Ring1][S]
InChI: InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8+,11-7+/t14-,15?,16?/m0/s1
Topological polar surface area: 52.6
XLogP: 2.4