introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an alpha-amino-acid anion that is the conjugate base of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde, having anionic carboxy gropus and a cationic amino group; major species at pH 7.3. It is a conjugate base of a 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde.
IUPAC name: (E,2S,4Z)-2-azaniumyl-8-hydroxy-4-(oxidomethylidene)-7,8-dioxooct-5-enoate
SMILES: N[C@@H](CC(=C/[O-])/C=C/C(=O)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][C][C][C][=Branch1][Ring1][=C][/O-1][/C][=C][/C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,11H,3,10H2,(H,13,14)(H,15,16)/p-1/b2-1+,5-4+/t6-/m0/s1
Topological polar surface area: 145.0
XLogP: -1.6
The molecule is a pentacyclic triterpenoid that is the 2-O-caffeoyl derivative of maslinic acid. It is isolated from the branch barks of Hippophae rhamnoides and acts as a radical scavenger. It has a role as a metabolite and a radical scavenger. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, a cinnamate ester and a member of catechols. It derives from a maslinic acid and a trans-caffeic acid. It derives from a hydride of an oleanane.
IUPAC name: (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)/C=C/c6ccc(O)c(O)c6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Branch1][O][=C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][S][C][C@@H1][Ring2][Ring2][Branch2][C][Ring2][Ring2][=N]
InChI: InChI=1S/C39H54O7/c1-34(2)16-18-39(33(44)45)19-17-37(6)24(25(39)21-34)10-12-30-36(5)22-28(32(43)35(3,4)29(36)14-15-38(30,37)7)46-31(42)13-9-23-8-11-26(40)27(41)20-23/h8-11,13,20,25,28-30,32,40-41,43H,12,14-19,21-22H2,1-7H3,(H,44,45)/b13-9+/t25-,28+,29-,30+,32-,36-,37+,38+,39-/m0/s1
Topological polar surface area: 124.0
XLogP: 8.5
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetic acid.
IUPAC name: acetate
SMILES: CC(=O)[O-]
SELFIES: [C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
Topological polar surface area: 40.1
XLogP: 0.4
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3',4'-difluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxylic acid with the primary amino group of 4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-amine. It is an beta-catenin/BCL9 protein-protein interaction inhibitor. It has a role as a Wnt signalling inhibitor and an antineoplastic agent. It is a difluorobenzene, a member of monofluorobenzenes, a member of pyrrolidines, an aromatic ether, a secondary carboxamide and a diether. It is a conjugate base of a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide(2+).
IUPAC name: 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
SMILES: OC(=Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
SELFIES: [O][C][=Branch2][Ring2][C][=N][C][=C][C][=C][Branch1][=Branch2][O][C@H1][C][C][N][C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][O][C@H1][C][C][N][C][Ring1][Branch1][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C33H30F3N3O3/c34-23-5-1-20(2-6-23)28-17-24(7-10-32(28)42-26-12-14-38-19-26)39-33(40)22-4-9-31(41-25-11-13-37-18-25)27(15-22)21-3-8-29(35)30(36)16-21/h1-10,15-17,25-26,37-38H,11-14,18-19H2,(H,39,40)/t25-,26-/m0/s1
Topological polar surface area: 71.6
XLogP: 5.8
The molecule is a dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension. It contains a pyrrolidinium ion.
IUPAC name: 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium
SMILES: C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
SELFIES: [C][N+1][Branch1][S][C][C][C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][S]
InChI: InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2
Topological polar surface area: 0.0
XLogP: 2.4
The molecule is an indole alkaloid isolated from Isatis costata and exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an enol ether, an indole alkaloid, a member of indolones and a carboxylic ester. It derives from a 2-ethylhexan-1-ol.
IUPAC name: 2-ethylhexyl 2-[4-[(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethoxy]phenyl]acetate
SMILES: CCCCC(CC)COC(=O)Cc1ccc(O/C(=C2/C(O)=Nc3ccccc32)c2ccccc2)cc1
SELFIES: [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=N][O][/C][=Branch1][P][=C][/C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C31H33NO4/c1-3-5-11-22(4-2)21-35-28(33)20-23-16-18-25(19-17-23)36-30(24-12-7-6-8-13-24)29-26-14-9-10-15-27(26)32-31(29)34/h6-10,12-19,22H,3-5,11,20-21H2,1-2H3,(H,32,34)/b30-29+
Topological polar surface area: 64.599
XLogP: 7.1
The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-tyrosine. It is an acetamide and a dipeptide.
IUPAC name: (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: CSCC[C@H](N=C(C)O)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][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][O]
InChI: InChI=1S/C16H22N2O5S/c1-10(19)17-13(7-8-24-2)15(21)18-14(16(22)23)9-11-3-5-12(20)6-4-11/h3-6,13-14,20H,7-9H2,1-2H3,(H,17,19)(H,18,21)(H,22,23)/t13-,14-/m0/s1
Topological polar surface area: 141.0
XLogP: 0.5
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#18. It derives from an oscr#18. It is a conjugate acid of an oscr#18-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] 11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundecanethioate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][C][O][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][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][Ring2][O]
InChI: InChI=1S/C38H66N7O21P3S/c1-23-24(46)18-25(47)37(63-23)60-16-11-9-7-5-4-6-8-10-12-28(49)70-17-15-40-27(48)13-14-41-35(52)32(51)38(2,3)20-62-69(58,59)66-68(56,57)61-19-26-31(65-67(53,54)55)30(50)36(64-26)45-22-44-29-33(39)42-21-43-34(29)45/h21-26,30-32,36-37,46-47,50-51H,4-20H2,1-3H3,(H,40,48)(H,41,52)(H,56,57)(H,58,59)(H2,39,42,43)(H2,53,54,55)/t23-,24+,25+,26+,30+,31+,32-,36+,37+/m0/s1
Topological polar surface area: 448.0
XLogP: -2.7
The molecule is a phosphatidylinositol mannoside having two alpha-D-mannosyl residues attached at the 2- and 6-positions of the inositol and a 1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono group at the 1-position. It has a role as an epitope.
IUPAC name: [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)C(O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][=Branch1][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][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][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C53H99O23P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(56)69-33-35(71-39(57)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-70-77(67,68)76-51-49(74-52-47(65)42(60)40(58)36(31-54)72-52)45(63)44(62)46(64)50(51)75-53-48(66)43(61)41(59)37(32-55)73-53/h35-37,40-55,58-66H,3-34H2,1-2H3,(H,67,68)/t35-,36+,37+,40+,41+,42-,43-,44?,45-,46+,47-,48-,49+,50+,51?,52+,53+/m0/s1
Topological polar surface area: 368.0
XLogP: 7.0
The molecule is a member of the class of cortistatins that is cortistatin A in which the hydrogen at the 16beta position has been replaced by a hydroxy group. It is a member of cortistatins, a diol and a secondary alcohol. It derives from a cortistatin A.
IUPAC name: (1S,2R,4S,5S,6R,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13-triol
SMILES: CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@@]2(C)[C@H]4C[C@H](O)[C@@H]2c2ccc4ccncc4c2)C=C3[C@@H](O)[C@@H]1O
SELFIES: [C][N][Branch1][C][C][C@H1][C][C@@][C][C][C@@][Branch1][Ring2][O][Ring1][Branch1][C][=Branch2][Ring1][S][=C][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C30H36N2O4/c1-28-8-6-20-13-21-26(34)27(35)22(32(2)3)15-29(21)9-10-30(20,36-29)24(28)14-23(33)25(28)18-5-4-17-7-11-31-16-19(17)12-18/h4-7,11-13,16,22-27,33-35H,8-10,14-15H2,1-3H3/t22-,23-,24+,25-,26+,27+,28-,29+,30+/m0/s1
Topological polar surface area: 86.0
XLogP: 1.6
The molecule is a hexapeptide consisting of L-tyrosine, L-lysine, L-histidine, L-proline and L-isoleucine amino acid residues coupled in sequence and in which the amino group of the L-tyrosyl residue is substituted by a (pyridin-3-ylcarbonyl)nitrilo group and in which the L-lysyl side chain amino group is substituted by a {N(2)-[(benzyloxy)carbonyl]-L-arginyl}nitrilo group. It is a potent angiotensin II receptor type 2 (AT2 receptor) agonist. It has a role as an angiotensin receptor agonist, a vasodilator agent, an antineoplastic agent, an anti-inflammatory agent and a neuroprotective agent. It is an oligopeptide, a benzyl ester and a pyridinecarboxamide.
IUPAC name: (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](CCCCN=C(O)[C@H](CCCNC(=N)N)N=C(O)OCc1ccccc1)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)c1cccnc1)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch2][#Branch2][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch2][Ring2][Branch1][C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C52H69N13O11/c1-3-32(2)43(50(73)74)64-48(71)42-17-11-25-65(42)49(72)41(27-36-29-56-31-59-36)62-46(69)39(60-47(70)40(26-33-18-20-37(66)21-19-33)61-44(67)35-14-9-22-55-28-35)15-7-8-23-57-45(68)38(16-10-24-58-51(53)54)63-52(75)76-30-34-12-5-4-6-13-34/h4-6,9,12-14,18-22,28-29,31-32,38-43,66H,3,7-8,10-11,15-17,23-27,30H2,1-2H3,(H,56,59)(H,57,68)(H,60,70)(H,61,67)(H,62,69)(H,63,75)(H,64,71)(H,73,74)(H4,53,54,58)/t32-,38-,39-,40-,41-,42-,43-/m0/s1
Topological polar surface area: 368.0
XLogP: 2.2
The molecule is a galactosylceramide that is beta-D-galactosylsphinganine in which the ceramide N-acyl group is specified as hexanoyl. It derives from a hexanoic acid.
IUPAC name: N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexanamide
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCC
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][=Branch1][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][N][=C][Branch1][C][O][C][C][C][C][C]
InChI: InChI=1S/C30H59NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-24(33)23(31-26(34)20-17-6-4-2)22-38-30-29(37)28(36)27(35)25(21-32)39-30/h23-25,27-30,32-33,35-37H,3-22H2,1-2H3,(H,31,34)/t23-,24+,25+,27-,28-,29+,30+/m0/s1
Topological polar surface area: 149.0
XLogP: 6.4
The molecule is a 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a taurine.
IUPAC name: 2-aminoethanesulfonate
SMILES: NCCS(=O)(=O)[O-]
SELFIES: [N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1
Topological polar surface area: 91.6
XLogP: -4.2
The molecule is dianion of (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid arising from deprotonation of both carboxylic acid functions. It is a conjugate base of a (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid.
IUPAC name: (E)-2-(2-methoxy-2-oxoethyl)but-2-enedioate
SMILES: COC(=O)C/C(=C\C(=O)[O-])C(=O)[O-]
SELFIES: [C][O][C][=Branch1][C][=O][C][/C][=Branch1][#Branch1][=C][\C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/p-2/b4-2+
Topological polar surface area: 107.0
XLogP: 0.7
The molecule is a derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively. It has a role as a mouse metabolite. It is a 3-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and a tertiary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a 2-acetyllactate.
IUPAC name: 2-hydroxy-2-methyl-3-oxobutanoic acid
SMILES: CC(=O)C(C)(O)C(=O)O
SELFIES: [C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)
Topological polar surface area: 74.6
XLogP: -0.7
The molecule is a tetradeoxyhexose carrying amino substituents at positions 2 and 6 and deoxygenated at positions 2, 3, 4 and 6. It is an amino monosaccharide and a tetradeoxyhexose derivative.
IUPAC name: (2R,5S)-2,6-diamino-5-hydroxyhexanal
SMILES: NC[C@@H](O)CC[C@@H](N)C=O
SELFIES: [N][C][C@@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][N][C][=O]
InChI: InChI=1S/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2/t5-,6+/m1/s1
Topological polar surface area: 89.3
XLogP: -2.0
The molecule is a deaminoneuraminic acid in which the anomeric centre has beta-configuration. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonate.
IUPAC name: (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: O=C(O)[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C@][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring1][#C]
InChI: InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1
Topological polar surface area: 168.0
XLogP: -3.5
The molecule is a pyridinemonocarboxylate that is the conjugate base of 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid. It is a conjugate base of a 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid.
IUPAC name: 6-carboxy-2-oxo-3-(3-oxopropyl)-1H-pyridin-4-olate
SMILES: O=CCCc1c([O-])cc(C(=O)O)nc1O
SELFIES: [O][=C][C][C][C][=C][Branch1][C][O-1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)/p-1
Topological polar surface area: 107.0
XLogP: -0.3
The molecule is a glycosyloxyisoflavone that is irilone attached to a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Iris pseudopumila, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a glycosyloxyisoflavone, a hydroxyisoflavone and a disaccharide derivative. It derives from an irilone.
IUPAC name: 9-hydroxy-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES: O=c1c(-c2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc3c(c(O)c12)OCO3
SELFIES: [O][=C][C][Branch2][Branch1][=Branch1][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][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][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][=C][Ring2][Ring1][=N][=C][O][C][=C][C][=C][Branch1][O][C][Branch1][C][O][=C][Ring2][Ring2][Branch2][Ring1][#Branch1][O][C][O][Ring1][Branch2]
InChI: InChI=1S/C28H30O16/c29-6-15-19(31)22(34)24(36)27(43-15)39-8-16-20(32)23(35)25(37)28(44-16)42-11-3-1-10(2-4-11)12-7-38-13-5-14-26(41-9-40-14)21(33)17(13)18(12)30/h1-5,7,15-16,19-20,22-25,27-29,31-37H,6,8-9H2/t15-,16-,19-,20-,22+,23+,24-,25-,27-,28-/m1/s1
Topological polar surface area: 244.0
XLogP: -1.1
The molecule is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 19-(4-hydroxyphenyl)nonadecanoic acid. It is an acyclic mixed acid anhydride, an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a 19-(4-hydroxyphenyl)nonadecanoic acid. It is a conjugate acid of a 19-(4-hydroxyphenyl)nonadecanoyl-AMP(1-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 19-(4-hydroxyphenyl)nonadecanoate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)CCCCCCCCCCCCCCCCCCc2ccc(O)cc2)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][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][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C35H54N5O9P/c36-33-30-34(38-24-37-33)40(25-39-30)35-32(44)31(43)28(48-35)23-47-50(45,46)49-29(42)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-26-19-21-27(41)22-20-26/h19-22,24-25,28,31-32,35,41,43-44H,1-18,23H2,(H,45,46)(H2,36,37,38)/t28-,31-,32-,35-/m1/s1
Topological polar surface area: 212.0
XLogP: 7.1
The molecule is a hydrate that is the trihydrate form of atorvastatin calcium. It has a role as an environmental contaminant and a xenobiotic. It is a hydrate and a statin (synthetic). It contains an atorvastatin calcium.
IUPAC name: calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;trihydrate
SMILES: CC(C)c1c(C(O)=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)c1c(C([O-])=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].O.O.O.[Ca+2]
SELFIES: [C][C][Branch1][C][C][C][=C][Branch1][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O].[C][C][Branch1][C][C][C][=C][Branch1][=C][C][Branch1][C][O-1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1].[O].[O].[O].[Ca+2]
InChI: InChI=1S/2C33H35FN2O5.Ca.3H2O/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1
Topological polar surface area: 232.0
The molecule is an organic anion that is the conjugate base of alpha-cyclopiazonic acid; major species at pH 7.3. It is a conjugate base of an alpha-cyclopiazonic acid.
IUPAC name: (1Z)-1-[(2R,3S,9R)-8,8-dimethyl-4,6-dioxo-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraen-5-ylidene]ethanolate
SMILES: C/C([O-])=C1\C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O
SELFIES: [C][/C][Branch1][C][O-1][=C][\C][=Branch1][C][=O][C@@H1][C@H1][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring1][N][C][Branch1][C][C][Branch1][C][C][N][Ring1][P][C][Ring2][Ring1][Branch1][=O]
InChI: InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/p-1/b14-9-/t12-,16+,17+/m1/s1
Topological polar surface area: 76.2
XLogP: 3.0
The molecule is a dithioketal that is propane-2,2-dithiol in which the hydrogens attached to both sulfur atoms are replaced by 3,5-di-tert-butyl-4-hydroxyphenyl groups. An anticholesteremic drug with antioxidant and anti-inflammatory properties, it is used to treat high levels of cholesterol in blood. It has a role as an anticholesteremic drug, an antioxidant, an anti-inflammatory drug, a cardiovascular drug and an antilipemic drug. It is a dithioketal and a polyphenol.
IUPAC name: 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
SMILES: CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
SELFIES: [C][C][Branch1][C][C][Branch2][Ring1][P][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C]
InChI: InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
Topological polar surface area: 91.1
XLogP: 11.3