introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polypeptide mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-6-[[2-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCCN=C(O)c1ccccc1C(F)(F)F)N=C(O)[C@H](CC(=O)O)N=C(C)O)[C@@H](C)O)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O)C(C)C
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][=C][N][=C][Branch1][C][O][C@@H1][Branch2][Branch1][S][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][C][C][C][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][Ring1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)20-14-15-29-74-58(100)39-18-12-13-19-40(39)69(70,71)72)65(107)75-32-49(90)78-46(30-38-16-10-9-11-17-38)63(105)81-44(23-27-51(93)94)62(104)84-54(33(2)3)66(108)82-42(21-25-48(73)89)60(102)80-43(22-26-50(91)92)61(103)83-45(68(110)111)24-28-52(95)96/h9-13,16-19,33-36,41-47,54-56,87H,8,14-15,20-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1
Topological polar surface area: 628.0
XLogP: -1.4
The molecule is a tricarboxylic acid trianion that is the conjugate base of 2-methylcitric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-methylcitric acid.
IUPAC name: 2-hydroxybutane-1,2,3-tricarboxylate
SMILES: CC(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-]
SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3
Topological polar surface area: 141.0
XLogP: 0.5
The molecule is a benzazepine. It has a role as a dopaminergic antagonist, a vasodilator agent, an alpha-adrenergic agonist, a dopamine agonist and an antihypertensive agent.
IUPAC name: 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILES: Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2
Topological polar surface area: 72.7
XLogP: 2.4
The molecule is a berberine alkaloid that is berbine substituted by hydroxy groups at positions 2, 3, 9 and 10. It has a role as a metabolite. It is a berberine alkaloid, a polyphenol and an organic heterotetracyclic compound. It derives from a berbine.
IUPAC name: 6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol
SMILES: Oc1cc2c(cc1O)C1Cc3ccc(O)c(O)c3CN1CC2
SELFIES: [O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][N][Ring1][N][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H17NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,6-7,13,19-22H,3-5,8H2
Topological polar surface area: 84.2
XLogP: 1.9
The molecule is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of 4-O-dimethylallyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 4-O-dimethylallyl-L-tyrosine.
IUPAC name: (2S)-2-azaniumyl-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate
SMILES: CC(C)=CCOc1ccc(C[C@H](N)C(=O)O)cc1
SELFIES: [C][C][Branch1][C][C][=C][C][O][C][=C][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][Ring1][N]
InChI: InChI=1S/C14H19NO3/c1-10(2)7-8-18-12-5-3-11(4-6-12)9-13(15)14(16)17/h3-7,13H,8-9,15H2,1-2H3,(H,16,17)/t13-/m0/s1
Topological polar surface area: 77.0
XLogP: 0.7
The molecule is a polycyclic aromatic hydrocarbon consisting of fused benzene rings in a rectilinear arrangement. It is an ortho-fused polycyclic arene and a member of acenes.
IUPAC name: anthracene
SMILES: c1ccc2cc3ccccc3cc2c1
SELFIES: [C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C]
InChI: InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H
Topological polar surface area: 0.0
XLogP: 4.4
The molecule is a hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group. It has a role as a metabolite. It is a member of phenols and a hydroxybenzyl alcohol.
IUPAC name: 3-(hydroxymethyl)phenol
SMILES: OCc1cccc(O)c1
SELFIES: [O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
InChI: InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
Topological polar surface area: 40.5
XLogP: 0.5
The molecule is a disaccharide consisting of alpha-D-glucopyranose and D-arabinopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-D-glucose and a D-arabinopyranose.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3S,4R,5R)-2,3,5-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)COC(O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch1][P][O][C@@H1][C@H1][Branch1][C][O][C][O][C][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10?,11-/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is a non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a fluoro group. It is a tryptophan derivative, an organofluorine compound and a non-proteinogenic alpha-amino acid.
IUPAC name: 2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid
SMILES: NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O
SELFIES: [N][C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)
Topological polar surface area: 79.1
XLogP: -0.7
The molecule is a cyclic hydroxamic acid that consists of 1,4-benzoxazine bearing three hydroxy substituents at positions 2, 4 and 7 as well as an oxo group at position 3. It is a benzoxazine, a cyclic hydroxamic acid and a lactol.
IUPAC name: 2,4,7-trihydroxy-1,4-benzoxazin-3-one
SMILES: O=C1C(O)Oc2cc(O)ccc2N1O
SELFIES: [O][=C][C][Branch1][C][O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][Ring1][N][O]
InChI: InChI=1S/C8H7NO5/c10-4-1-2-5-6(3-4)14-8(12)7(11)9(5)13/h1-3,8,10,12-13H
Topological polar surface area: 90.2
XLogP: -0.3
The molecule is an L-cysteine derivative obtained by formal condensation of the carboxy group of octanoic acid with the side-chain thiol group of L-cysteine. It is a L-cysteine derivative, a non-proteinogenic L-alpha-amino acid and a thioester. It derives from an octanoic acid.
IUPAC name: (2R)-2-amino-3-octanoylsulfanylpropanoic acid
SMILES: CCCCCCCC(=O)SC[C@H](N)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H21NO3S/c1-2-3-4-5-6-7-10(13)16-8-9(12)11(14)15/h9H,2-8,12H2,1H3,(H,14,15)/t9-/m0/s1
Topological polar surface area: 106.0
XLogP: 0.1
The molecule is a member of the class of phosphonic acids that is phosphonic acid having a amino(phenyl)methyl group attached to the phosphorus. It is a member of benzenes, a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid.
IUPAC name: [amino(phenyl)methyl]phosphonic acid
SMILES: NC(c1ccccc1)P(=O)(O)O
SELFIES: [N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)
Topological polar surface area: 83.6
XLogP: -3.2
The molecule is a monoterpenoid indole alkaloid with formula C23H26N2O5, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, an aromatic ether and a tertiary amine oxide.
IUPAC name: (1S,13S,14E,19S,21S)-14-(2-hydroxyethylidene)-4,5-dimethoxy-16-oxido-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one
SMILES: COc1cc2c(cc1OC)[C@]13CC[N+]4([O-])C/C(=C/CO)[C@H](C[C@@H]14)C1=CCC(=O)N2[C@@H]13
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@][C][C][N+1][Branch1][C][O-1][C][/C][=Branch1][Ring2][=C][/C][O][C@H1][Branch1][#Branch1][C][C@@H1][Ring1][=N][Ring1][#Branch2][C][=C][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C@@H1][Ring1][#Branch1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C23H26N2O5/c1-29-18-10-16-17(11-19(18)30-2)24-21(27)4-3-14-15-9-20-23(16,22(14)24)6-7-25(20,28)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/b13-5-/t15-,20-,22-,23+,25?/m0/s1
Topological polar surface area: 77.1
XLogP: -0.2
The molecule is an oxindole that is 1,3-dihydro-2H-indol-2-one substituted by a hydroxy group at position 3. It is a member of oxindoles and a member of hydroxyindoles.
IUPAC name: 3-hydroxy-1,3-dihydroindol-2-one
SMILES: OC1=Nc2ccccc2C1O
SELFIES: [O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][O]
InChI: InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11)
Topological polar surface area: 49.3
XLogP: 0.2
The molecule is an isocitrate(3-) that is the conjugate base of L-erythro-isocitric acid. It has a role as a fundamental metabolite. It is a conjugate base of a L-erythro-isocitric acid. It is an enantiomer of a D-erythro-isocitrate(3-).
IUPAC name: (1R,2R)-1-hydroxypropane-1,2,3-tricarboxylate
SMILES: O=C([O-])C[C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m1/s1
Topological polar surface area: 141.0
XLogP: 0.1
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and palmitoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C36H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H2,39,40,41)/p-2/t34-/m1/s1
Topological polar surface area: 125.0
XLogP: 13.3
The molecule is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.
IUPAC name: 8a-O-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 4-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch2][Branch1][P][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch2][Ring2][=Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][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][Branch1][C][O][C@H1][Ring2][Ring1][S][O][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C][=Branch2][Branch1][O][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][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][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][S][C][C@@H1][Ring2][=Branch1][#Branch2][C][Ring2][=Branch1][#C]
InChI: InChI=1S/C54H86O26/c1-49(2)13-14-54(48(72)80-45-41(70)37(66)34(63)26(77-45)20-73-46-42(38(67)33(62)25(19-57)76-46)78-43-39(68)35(64)31(60)23(17-55)74-43)22(15-49)21-7-8-27-50(3)11-10-29(58)53(6,28(50)9-12-51(27,4)52(21,5)16-30(54)59)47(71)79-44-40(69)36(65)32(61)24(18-56)75-44/h7,22-46,55-70H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,50+,51+,52+,53-,54+/m0/s1
Topological polar surface area: 432.0
XLogP: -1.2
The molecule is a {2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(imidazol-1-yl)methanone that is the (S)-enantiomer of oxpoconazole. It is a conjugate base of a (S)-oxpoconazole(1+). It is an enantiomer of a (R)-oxpoconazole.
IUPAC name: [(2S)-2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl]-imidazol-1-ylmethanone
SMILES: CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1
SELFIES: [C][C][Branch1][C][C][C][O][C@@][Branch1][C][C][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][P][C][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1]
InChI: InChI=1S/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3/t19-/m0/s1
Topological polar surface area: 47.4
XLogP: 3.8
The molecule is a gadolinium coordination entity that consists of Gd(3+) coordinated to 3,6,9-triazaundecadiamide in which each of the amide nitrogens is substituted by a 2-methoxyethyl group and in which the nitrogens at positions 3, 6, and 9 are each substituted by carboxylatomethyl group. The gadolinium is coordinated to the three tertiary amino groups as well as to the carboxylate groups. A white odourless powder that is freely soluble in water, gadoversetamide has paramagnetic properties and is used as a contrast agent in magnetic resonance imaging. It distributes mainly in extracellular fluid, but does not cross the blood-brain barrier. It is used particularly in imaging the brain, spine and liver. It has a role as a MRI contrast agent.
IUPAC name: 2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)
SMILES: COCCN=C([O-])CN(CCN(CCN(CC(=O)O)CC([O-])=NCCOC)CC(=O)[O-])CC(=O)O.[Gd+3]
SELFIES: [C][O][C][C][N][=C][Branch1][C][O-1][C][N][Branch2][Ring2][C][C][C][N][Branch2][Ring1][=Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O-1][=N][C][C][O][C][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O].[Gd+3]
InChI: InChI=1S/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3
Topological polar surface area: 207.0
The molecule is an organic cation obtained by protonation of the tertiary amino function of N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol.
IUPAC name: 9-chloro-3-methyl-5-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7,8-diol
SMILES: Cc1cccc(C2C[NH+](C)CCc3c2cc(O)c(O)c3Cl)c1
SELFIES: [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][NH1+1][Branch1][C][C][C][C][C][=C][Ring1][Branch2][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/p+1
Topological polar surface area: 44.9
XLogP: 3.6
The molecule is a dioxolane that is 1,3-dioxolane substituted by a 1-phenylethyl group at position 2. It has a role as a metabolite. It is a dioxolane, a cyclic acetal and a member of benzenes. It derives from a hydride of a 1,3-dioxolane.
IUPAC name: 2-(1-phenylethyl)-1,3-dioxolane
SMILES: CC(c1ccccc1)C1OCCO1
SELFIES: [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1]
InChI: InChI=1S/C11H14O2/c1-9(11-12-7-8-13-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
Topological polar surface area: 18.5
XLogP: 2.2
The molecule is an organic cation obtained by protonation of the five free amino groups of 6'''-hydroxyneomycin C; major species at pH7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 6'''-hydroxyneomycin C.
IUPAC name: [(1S,2R,3R,4S,5R)-5-azaniumyl-2-[(2R,3R,4R,5S,6R)-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxycyclohexyl]azanium
SMILES: [NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O
SELFIES: [NH3+1][C][C@H1][O][C@H1][Branch2][Branch1][#Branch2][O][C@H1][C@H1][Branch2][Ring2][=Branch1][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][NH3+1][C@H1][Ring2][Ring1][Ring1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][C@@H1][Ring2][Ring1][=N][NH3+1][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
Topological polar surface area: 355.0
XLogP: -8.7
The molecule is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and a hexadecanoic acid.
IUPAC name: [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC
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][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38H,3-10,12,14-16,19-34H2,1-2H3/b13-11-,18-17-/t35-/m0/s1
Topological polar surface area: 72.8
XLogP: 13.5
The molecule is an enolate anion resulting from the deprotonation of the enol moiety of demethyldeoxyspectinabilin. The major species at pH 7.3. It is a conjugate base of a demethyldeoxyspectinabilin.
IUPAC name: 3,5-dimethyl-2-oxo-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-4-olate
SMILES: CC(=C\C(C)=C\c1ccc([N+](=O)[O-])cc1)/C=C(C)/C=C(\C)CCc1oc(=O)c(C)c([O-])c1C
SELFIES: [C][C][=Branch2][Ring1][=Branch1][=C][\C][Branch1][C][C][=C][\C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][/C][=C][Branch1][C][C][/C][=C][Branch1][C][\C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][O-1][C][=Ring1][=Branch2][C]
InChI: InChI=1S/C27H31NO5/c1-17(7-12-25-21(5)26(29)22(6)27(30)33-25)13-18(2)14-19(3)15-20(4)16-23-8-10-24(11-9-23)28(31)32/h8-11,13-16,29H,7,12H2,1-6H3/p-1/b17-13+,18-14+,19-15+,20-16+
Topological polar surface area: 95.2
XLogP: 8.2
The molecule is the conjugate base of methoxymycolic acid type-1 (VI'). A class of mycolic acids characterized by the presence of two proximal cis-cyclopropyl groups and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain. It is an organic molecular entity and a mycolate.
IUPAC name: (2R,3R)-2-ethyl-3-hydroxy-4-[2-[[2-[(2S,3S)-2-methoxy-3-methylpentyl]cyclopropyl]methyl]cyclopropyl]butanoate
SMILES: CC[C@H](C)[C@H](CC1CC1CC1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-])OC
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][N][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][O][C]
InChI: InChI=1S/C20H36O4/c1-5-12(3)19(24-4)11-16-9-14(16)7-13-8-15(13)10-18(21)17(6-2)20(22)23/h12-19,21H,5-11H2,1-4H3,(H,22,23)/p-1/t12-,13?,14?,15?,16?,17+,18+,19-/m0/s1
Topological polar surface area: 69.6
XLogP: 5.2
The molecule is an L-alpha-amino acid that is propionic acid substituted by an amino group at position 2 and a 3-hydroxy-4-oxopyridin-1(4H)-yl group at position 3 (the 2S-stereoisomer). It a non-protein plant amino acid isolated from Mimosa pudica. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a non-proteinogenic L-alpha-amino acid and a member of 4-pyridones. It derives from a propionic acid. It is a conjugate acid of a L-mimosine(1-). It is a tautomer of a L-mimosine zwitterion.
IUPAC name: (2S)-2-amino-3-(3-hydroxy-4-oxopyridin-1-yl)propanoic acid
SMILES: N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][N][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1
Topological polar surface area: 104.0
XLogP: -3.5