introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a phosphatidylcholine 34:3 in which the acyl groups specified at positions 1 and 2 are palmitoleoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid and a linoleic acid.
IUPAC name: [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
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][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16-17,19-21,40H,6-13,15,18,22-39H2,1-5H3/b16-14-,19-17-,21-20-/t40-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.0
The molecule is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.
IUPAC name: N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]docosanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42+,43+,45-,46-,47+,48+,49+,50+,51+,52-/m0/s1
Topological polar surface area: 228.0
XLogP: 12.4
The molecule is a tripeptide composed of L-glutamine, L-lysine, and L-arginine units joined in sequence by peptide linkages. It has a role as a metabolite.
IUPAC name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILES: N=C(O)CC[C@H](N)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CCCNC(=N)N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H34N8O5/c18-8-2-1-4-11(24-14(27)10(19)6-7-13(20)26)15(28)25-12(16(29)30)5-3-9-23-17(21)22/h10-12H,1-9,18-19H2,(H2,20,26)(H,24,27)(H,25,28)(H,29,30)(H4,21,22,23)/t10-,11-,12-/m0/s1
Topological polar surface area: 255.0
XLogP: -6.1
The molecule is a UDP-N-acetyl-D-galactosamine 4-sulfate(4-) in which the anomeric centre of the galactosamine fragment has alpha-configuration It is a conjugate base of an UDP-N-acetyl-alpha-D-galactosamine 4-sulfate.
IUPAC name: [(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC([O-])=N[C@H]1[C@@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/p-3/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1
Topological polar surface area: 361.0
XLogP: -7.8
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2S)-methylsuccinic acid. It is a conjugate acid of a (2S)-methylsuccinyl-CoA(5-).
IUPAC name: (3S)-4-[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]ethylsulfanyl]-3-methyl-4-oxobutanoic acid
SMILES: C[C@@H](CC(=O)O)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@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][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/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14+,18+,19+,20-,24+/m0/s1
Topological polar surface area: 426.0
XLogP: -5.6
The molecule is a homodetic cyclic peptide containing L-Pro, D-Tyr, L-Ser, L-Asn and L-Gln as the amino acid residues. Isolated from an endophytic fungus, Epichloe typhina, it exhibits inhibitory activity toward the spore germination of Cladosporium phlei, a pathogenic fungus of the timothy plant. It has a role as an antifungal agent and a fungal metabolite. It is a homodetic cyclic peptide and a macrocycle.
IUPAC name: 3-[(3S,6S,9S,12S,15R,18S,22R,25S)-3,12,18-tris(2-amino-2-oxoethyl)-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,24-octaoxo-22-undecyl-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosan-9-yl]propanamide
SMILES: CCCCCCCCCCC[C@@H]1CC(O)=N[C@@H](CC(=N)O)C(O)=N[C@H](Cc2ccc(O)cc2)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=N)O)C(=O)N2CCC[C@H]2C(O)=N1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][Ring2][Branch1][#C]
InChI: InChI=1S/C48H74N12O14/c1-2-3-4-5-6-7-8-9-10-12-28-22-41(67)54-32(23-38(50)64)44(70)56-31(21-27-14-16-29(62)17-15-27)43(69)57-33(24-39(51)65)45(71)55-30(18-19-37(49)63)42(68)59-35(26-61)46(72)58-34(25-40(52)66)48(74)60-20-11-13-36(60)47(73)53-28/h14-17,28,30-36,61-62H,2-13,18-26H2,1H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,73)(H,54,67)(H,55,71)(H,56,70)(H,57,69)(H,58,72)(H,59,68)/t28-,30+,31-,32+,33+,34+,35+,36+/m1/s1
Topological polar surface area: 437.0
XLogP: -1.6
The molecule is a dihydroceramide compound having a hexacosanoyl group attached to the nitrogen atom. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-acylsphinganine, a Cer(d44:0) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a sphinganine.
IUPAC name: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
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][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1
Topological polar surface area: 69.6
XLogP: 18.8
The molecule is a 1-benzothiophene that is 1-benzothiophene-4,7-dione bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively. Isolated from Caldariella acidophila. It has a role as a metabolite. It is a member of 1-benzothiophenes, an organic sulfide and a member of p-quinones.
IUPAC name: 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-methylsulfanyl-1-benzothiophene-4,7-dione
SMILES: CSC1=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2sccc2C1=O
SELFIES: [C][S][C][=C][Branch2][Ring2][O][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][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][Ring2][Ring2][Branch2][=O]
InChI: InChI=1S/C39H66O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33H,9-25H2,1-8H3
Topological polar surface area: 87.7
XLogP: 16.4
The molecule is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional methyl substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol and a cholestanoid.
IUPAC name: (3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][Ring1][P]
InChI: InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1
Topological polar surface area: 20.2
XLogP: 8.4
The molecule is a 5-oxo monocarboxylic acid anion that is the conjugate base of 5-oxopentanoic acid, arising from deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion, an aldehydic acid anion, an omega-oxo fatty acid anion and a member of oxopentanoates. It derives from a valerate. It is a conjugate base of a 5-oxopentanoic acid.
IUPAC name: 5-oxopentanoate
SMILES: O=CCCCC(=O)[O-]
SELFIES: [O][=C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1
Topological polar surface area: 57.2
XLogP: 0.2
The molecule is a dimethoxyflavone that is the 5,3'-di-O-methyl derivative of luteolin. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a dihydroxyflavone and a dimethoxyflavone. It derives from a luteolin.
IUPAC name: 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxychromen-4-one
SMILES: COc1cc(-c2cc(=O)c3c(OC)cc(O)cc3o2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][O][Ring1][=C][=C][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C17H14O6/c1-21-14-5-9(3-4-11(14)19)13-8-12(20)17-15(22-2)6-10(18)7-16(17)23-13/h3-8,18-19H,1-2H3
Topological polar surface area: 85.2
XLogP: 1.5
The molecule is a sesquiterpene that is 1,2,4a,5,6,8a-hexahydronaphthalene which is substituted at position 1 by an isopropyl group and at positions 4 and 7 by methyl groups (the 1S,4aS,8aR-diastereoisomer). It is a sesquiterpene and a carbobicyclic compound.
IUPAC name: (1S,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
SMILES: CC1=C[C@@H]2[C@H](CC1)C(C)=CC[C@H]2C(C)C
SELFIES: [C][C][=C][C@@H1][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][C][C@H1][Ring1][=Branch2][C][Branch1][C][C][C]
InChI: InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1
Topological polar surface area: 0.0
XLogP: 4.1
The molecule is an omega-aminoaldehyde that is butanal in which one of the hydrogens of the terminal methyl group has been replaced by an amino group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an omega-aminoaldehyde and an aminobutanal. It is a conjugate base of a 4-ammoniobutanal.
IUPAC name: 4-aminobutanal
SMILES: NCCCC=O
SELFIES: [N][C][C][C][C][=O]
InChI: InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2
Topological polar surface area: 43.1
XLogP: -0.9
The molecule is an ammonium ion derivative. It is a conjugate base of a hydrabamine(2+). It is a conjugate acid of a hydrabamine.
IUPAC name: [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-[2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethyl]azanium
SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCC[NH2+]C[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CCC[C@]21C
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][C@][Branch1][C][C][Branch2][Ring2][=Branch2][C][N][C][C][NH2+1][C][C@][Branch1][C][C][C][C][C][C@][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][=C][C][C][C][C@][Ring2][Ring2][Branch1][Ring2][Ring1][S][C]
InChI: InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/p+1/t37-,38-,39-,40-,41+,42+/m0/s1
Topological polar surface area: 28.6
XLogP: 11.6
The molecule is a tertiary ammonium ion result from the protonation of the tertiary amino group of dehydrosecodine (the enamine form). An intermediate in the biosynthesis of aspidospermaand iboga alkaloids. It is a methyl ester, a monoterpenoid indole alkaloid, an alkaloid ester and a tertiary ammonium ion. It is a conjugate acid of a dehydrosecodine.
IUPAC name: methyl 2-[3-[2-(5-ethyl-1,2-dihydropyridin-1-ium-1-yl)ethyl]-1H-indol-2-yl]prop-2-enoate
SMILES: C=C(C(=O)OC)C1=C(CCN2C=C(CC)C=CC2)c2ccccc2[NH2+]1
SELFIES: [C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][#C][C][C][N][C][=C][Branch1][Ring1][C][C][C][=C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H24N2O2/c1-4-16-8-7-12-23(14-16)13-11-18-17-9-5-6-10-19(17)22-20(18)15(2)21(24)25-3/h5-10,14,22H,2,4,11-13H2,1,3H3/p+1
Topological polar surface area: 46.5
XLogP: 4.2
The molecule is a polyunsaturated fatty acid that is tetradec-9-ene-11,13-diynoic acid in which the terminal acetylenic hydrogen is replaced by a 2-furyl group. Shows potent and broad-spectrum activity in vitro against Candida, Aspergillus, and Trichophyton spp., It has a role as an antifungal agent and a plant metabolite. It is a member of furans, a polyunsaturated fatty acid, an acetylenic fatty acid and an olefinic fatty acid.
IUPAC name: (Z)-14-(furan-2-yl)tetradec-9-en-11,13-diynoic acid
SMILES: O=C(O)CCCCCCC/C=C\C#CC#Cc1ccco1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][/C][=C][\C][#C][C][#C][C][=C][C][=C][O][Ring1][Branch1]
InChI: InChI=1S/C18H20O3/c19-18(20)15-11-9-7-5-3-1-2-4-6-8-10-13-17-14-12-16-21-17/h2,4,12,14,16H,1,3,5,7,9,11,15H2,(H,19,20)/b4-2-
Topological polar surface area: 50.4
XLogP: 4.7
The molecule is a polyamino carboxylic acid, the structure of which is that of BAPTA carrying bromine substituents at C-5 and C-5'. It has a role as a chelator. It derives from a BAPTA.
IUPAC name: 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-bromophenoxy]ethoxy]-4-bromo-N-(carboxymethyl)anilino]acetic acid
SMILES: O=C(O)CN(CC(=O)O)c1ccc(Br)cc1OCCOc1cc(Br)ccc1N(CC(=O)O)CC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H22Br2N2O10/c23-13-1-3-15(25(9-19(27)28)10-20(29)30)17(7-13)35-5-6-36-18-8-14(24)2-4-16(18)26(11-21(31)32)12-22(33)34/h1-4,7-8H,5-6,9-12H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
Topological polar surface area: 174.0
XLogP: 3.6
The molecule is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has S configuration at the carbon bearing the phenyl group and R configuration at the carbon bearing the dimethylamino group. The opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and its enantiomer, ent-dextilidine. A prodrug, tilidine is converted by the liver to the active analgesic, nortilidine; virtually all of the opioid activity resides in the (1S,2R) isomer (i.e. the isomer derived from dextilidine). It has a role as an opioid analgesic and a prodrug. It is an enantiomer of an ent-dextilidine.
IUPAC name: ethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate
SMILES: CCOC(=O)[C@]1(c2ccccc2)CCC=C[C@H]1N(C)C
SELFIES: [C][C][O][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C@H1][Ring1][N][N][Branch1][C][C][C]
InChI: InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1
Topological polar surface area: 29.5
XLogP: 3.1
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid with the hydroxy group of ethanol. It has a role as an anticholesteremic drug, a marine metabolite, an antipsychotic agent, an antidepressant and a prodrug. It is a long-chain fatty acid ethyl ester and a polyunsaturated fatty ester. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
IUPAC name: ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC
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][C]
InChI: InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
Topological polar surface area: 26.3
XLogP: 6.3
The molecule is the conjugate base of ketomycolic acid type-3 (XIII''). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a cis C=C double bond and a distal oxo group in the meromycolic chain.
IUPAC name: (2R,3R)-2-ethyl-3-hydroxy-4-[2-[(Z,6S)-6-methyl-5-oxooct-2-enyl]cyclopropyl]butanoate
SMILES: CC[C@H](C)C(=O)C/C=C\CC1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-]
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][/C][=C][\C][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H30O4/c1-4-12(3)16(19)9-7-6-8-13-10-14(13)11-17(20)15(5-2)18(21)22/h6-7,12-15,17,20H,4-5,8-11H2,1-3H3,(H,21,22)/p-1/b7-6-/t12-,13?,14?,15+,17+/m0/s1
Topological polar surface area: 77.4
XLogP: 3.9
The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of GGTI-2133 free base and trifluoroacetic acid. An inhibitor of geranylgeranyltransferase type I. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It contains a trifluoroacetate and a GGTI-2133 free base(1+).
IUPAC name: [4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-naphthalen-1-ylphenyl]-(1H-imidazol-5-ylmethyl)azanium;2,2,2-trifluoroacetate
SMILES: CC(C)C[C@H](N=C(O)c1ccc(NCc2cnc[nH]2)cc1-c1cccc2ccccc12)C(=O)O.O=C(O)C(F)(F)F
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][#Branch1][N][=C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C27H28N4O3.C2HF3O2/c1-17(2)12-25(27(33)34)31-26(32)23-11-10-19(29-15-20-14-28-16-30-20)13-24(23)22-9-5-7-18-6-3-4-8-21(18)22;3-2(4,5)1(6)7/h3-11,13-14,16-17,25,29H,12,15H2,1-2H3,(H,28,30)(H,31,32)(H,33,34);(H,6,7)/t25-;/m0./s1
Topological polar surface area: 152.0
The molecule is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a chenodeoxycholate.
IUPAC name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][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][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.9
The molecule is a hydrate that is the tetrahydrate form of sodium glycerol 2-phosphate. It contains a sodium glycerol 2-phosphate.
IUPAC name: disodium;1,3-dihydroxypropan-2-yl phosphate;tetrahydrate
SMILES: O.O.O.O.O=P([O-])([O-])OC(CO)CO.[Na+].[Na+]
SELFIES: [O].[O].[O].[O].[O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][Branch1][Ring1][C][O][C][O].[Na+1].[Na+1]
InChI: InChI=1S/C3H9O6P.2Na.4H2O/c4-1-3(2-5)9-10(6,7)8;;;;;;/h3-5H,1-2H2,(H2,6,7,8);;;4*1H2/q;2*+1;;;;/p-2
Topological polar surface area: 117.0