introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monocarboxylic acid anion that is the conjugate base of N-(2-furoyl)glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-(2-furoyl)glycine.
IUPAC name: 2-(furan-2-carbonylamino)acetate
SMILES: O=C([O-])CNC(=O)c1ccco1
SELFIES: [O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1]
InChI: InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)/p-1
Topological polar surface area: 82.4
XLogP: 0.6
The molecule is an alpha-amino-acid anion that is the conjugate base of proline, arising from deprotonation of the carboxy group. It is a conjugate base of a proline.
IUPAC name: pyrrolidine-2-carboxylate
SMILES: O=C([O-])C1CCCN1
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1
Topological polar surface area: 52.2
XLogP: -1.9
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/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][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4-7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-4/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1
Topological polar surface area: 417.0
XLogP: 9.1
The molecule is a amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4. It derives from a 4-aminobenzoic acid. It is a conjugate acid of a 4-acetamidobenzoate.
IUPAC name: 4-acetamidobenzoic acid
SMILES: CC(O)=Nc1ccc(C(=O)O)cc1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
Topological polar surface area: 66.4
XLogP: 1.3
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of phenols. It derives from a pyruvic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxyphenylpyruvate(1-).
IUPAC name: 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid
SMILES: CC(C)=CCc1cc(CC(=O)C(=O)O)ccc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O][=C][C][=C][Ring1][N][O]
InChI: InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)
Topological polar surface area: 74.6
XLogP: 2.8
The molecule is a leukotriene that is the 14R-(S-glutathionyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has a role as a metabolite. It derives from a glutathione and a (5Z,8Z,10E,12E)-icosatetraenoic acid.
IUPAC name: (5Z,8Z,10E,12E,14R,15S)-14-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-15-hydroxyicosa-5,8,10,12-tetraenoic acid
SMILES: CCCCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][C][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C30H47N3O9S/c1-2-3-12-15-24(34)25(16-13-10-8-6-4-5-7-9-11-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h4,6-10,13,16,22-25,34H,2-3,5,11-12,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b6-4-,9-7-,10-8+,16-13+/t22-,23-,24-,25+/m0/s1
Topological polar surface area: 242.0
XLogP: 0.5
The molecule is a steroid ester that is methyl (5alpha)-cholest-1-en-21-oate substituted by an oxo group at position 3. Isolated from Hainan soft coral Dendronephthya studeri, it exhibits antitumour activity. It has a role as a coral metabolite. It is a cholestanoid, a steroid ester and a 3-oxo-Delta(1) steroid. It derives from a hydride of a 5alpha-cholestane.
IUPAC name: methyl (2R)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoate
SMILES: COC(=O)[C@H](CCCC(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C28H44O3/c1-18(2)7-6-8-22(26(30)31-5)24-12-11-23-21-10-9-19-17-20(29)13-15-27(19,3)25(21)14-16-28(23,24)4/h13,15,18-19,21-25H,6-12,14,16-17H2,1-5H3/t19-,21-,22+,23-,24+,25-,27-,28-/m0/s1
Topological polar surface area: 43.4
XLogP: 8.0
The molecule is a 17,18-EETeTr(1-) in which the epoxy group has (17S,18R)-configuration. It is a 17,18-EETeTr(1-) and an EpETE(1-). It is a conjugate base of a 17(S),18(R)-EETeTr.
IUPAC name: (5Z,8Z,11Z,14Z)-16-[(2S,3R)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoate
SMILES: CC[C@H]1O[C@H]1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C@H1][O][C@H1][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m1/s1
Topological polar surface area: 52.7
XLogP: 5.4
The molecule is an L-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of trans-4-hydroxy-L-proline; major species at pH 7.3. It is a tautomer of a trans-4-hydroxy-L-proline.
IUPAC name: (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate
SMILES: O=C(O)[C@@H]1C[C@@H](O)CN1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1]
InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
Topological polar surface area: 77.0
XLogP: -2.7
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#22. It derives from an oscr#22. It is a conjugate acid of an oscr#22-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] 13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridecanethioate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(=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][Ring2][O][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][=Branch1][O]
InChI: InChI=1S/C40H70N7O21P3S/c1-25-26(48)20-27(49)39(65-25)62-18-13-11-9-7-5-4-6-8-10-12-14-30(51)72-19-17-42-29(50)15-16-43-37(54)34(53)40(2,3)22-64-71(60,61)68-70(58,59)63-21-28-33(67-69(55,56)57)32(52)38(66-28)47-24-46-31-35(41)44-23-45-36(31)47/h23-28,32-34,38-39,48-49,52-53H,4-22H2,1-3H3,(H,42,50)(H,43,54)(H,58,59)(H,60,61)(H2,41,44,45)(H2,55,56,57)/t25-,26+,27+,28+,32+,33+,34-,38+,39+/m0/s1
Topological polar surface area: 448.0
XLogP: -1.7
The molecule is a member of the class of pyridines that is (pyridin-2-yl)acrylic acid substituted at position 6 by a [(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl group. It is a non-sedating antihistamine used for treatment of hayfever, urticaria, and rhinitis. It has a role as a H1-receptor antagonist. It is an alpha,beta-unsaturated monocarboxylic acid, a member of pyridines, a N-alkylpyrrolidine and an olefinic compound.
IUPAC name: (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid
SMILES: Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][=C][/C][=Branch1][#Branch2][=C][\C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][=N][Ring1][O][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+
Topological polar surface area: 53.4
XLogP: 1.6
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-hex-2-enoyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It derives from a (Z)-hex-3-enoyl-CoA(4-). It is a conjugate base of a trans-hex-2-enoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-hex-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCC/C=C/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][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/b7-6+/t16-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 400.0
XLogP: -4.2
The molecule is a methanesulfonate salt resulting from the reaction of equimolar amounts of hycanthone and methanesulfonic acid. It was formerly used as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has a role as an alkylating agent, a mutagen and a schistosomicide drug. It contains a hycanthone(1+).
IUPAC name: 1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one;methanesulfonic acid
SMILES: CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12.CS(=O)(=O)O
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=C][C][=C][Branch1][Ring1][C][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][=Ring1][O].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C20H24N2O2S.CH4O3S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20;1-5(2,3)4/h5-10,21,23H,3-4,11-13H2,1-2H3;1H3,(H,2,3,4)
Topological polar surface area: 141.0
The molecule is a straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a fatty acid anion 8:0 and a straight-chain saturated fatty acid anion. It is a conjugate base of an octanoic acid.
IUPAC name: octanoate
SMILES: CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1
Topological polar surface area: 40.1
XLogP: 3.7
The molecule is a member of the class of dihydrofurans that is 4,5-dihydrofuran substituted at positions 2 and 3 by methyl and thioacetoxy groups respectively. It has a role as a flavouring agent. It is a thioacetate ester and a dihydrofuran.
IUPAC name: S-(5-methyl-2,3-dihydrofuran-4-yl) ethanethioate
SMILES: CC(=O)SC1=C(C)OCC1
SELFIES: [C][C][=Branch1][C][=O][S][C][=C][Branch1][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3
Topological polar surface area: 51.6
XLogP: 1.2
The molecule is trication of streptomycin arising from protonation of the guanidino and secondary amino groups. It is a conjugate acid of a streptomycin.
IUPAC name: [(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneazaniumyl)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylazanium
SMILES: CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=[NH2+])[NH3+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
SELFIES: [C][N][C@@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=NH2+1][NH3+1][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][N][C][Branch1][C][N][=NH2+1][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][=O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
Topological polar surface area: 344.0
XLogP: -8.0
The molecule is an octadeca-9,11-dienoic acid having 9-trans,11-trans-stereochemistry. It has a role as an apoptosis inducer, an antineoplastic agent, an anti-inflammatory agent, an antiatherogenic agent, a bacterial xenobiotic metabolite and a human metabolite.
IUPAC name: (9E,11E)-octadeca-9,11-dienoic acid
SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][/C][=C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+
Topological polar surface area: 37.3
XLogP: 7.1
The molecule is a phosphatidylserine 34:1 that is the conjugate base of 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)[O-]
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][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b18-17-/t36-,37+/m1/s1
Topological polar surface area: 179.0
XLogP: 10.6
The molecule is a member of the class of anthracyclines that is beta-rhodomycin lacking the phenolic hydroxy group at position 11. It is an aminoglycoside, an anthracycline, a deoxy hexoside, a monosaccharide derivative, a polyphenol and a member of p-quinones. It is a tautomer of an 11-deoxy-beta-rhodomycin zwitterion.
IUPAC name: (7S,9R,10R)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1O
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C28H33NO9/c1-5-28(36)11-18(38-19-10-16(29(3)4)23(31)12(2)37-19)21-15(27(28)35)9-14-22(26(21)34)25(33)20-13(24(14)32)7-6-8-17(20)30/h6-9,12,16,18-19,23,27,30-31,34-36H,5,10-11H2,1-4H3/t12-,16-,18-,19-,23+,27+,28+/m0/s1
Topological polar surface area: 157.0
XLogP: 1.8
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and an aldehyde.
IUPAC name: (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-ene-15-carbaldehyde
SMILES: C[C@@H]1N=C(O)[C@@H](C)C/C(C=O)=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)N=C(O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O
SELFIES: [C][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][C][/C][Branch1][Ring1][C][=O][=C][\C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][C][=C][Branch1][C][Br][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring2][=C][=O]
InChI: InChI=1S/C36H43BrN4O7/c1-20-14-22(3)48-32(44)18-30(25-10-12-26(43)13-11-25)40-35(46)31(17-28-27-8-6-7-9-29(27)39-33(28)37)41(5)36(47)23(4)38-34(45)21(2)16-24(15-20)19-42/h6-13,15,19-23,30-31,39,43H,14,16-18H2,1-5H3,(H,38,45)(H,40,46)/b24-15+/t20-,21+,22+,23+,30-,31-/m1/s1
Topological polar surface area: 158.0
XLogP: 4.9
The molecule is an amino acid zwitterion that is the conjugate base of cationic diphthine, formed via deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3. It is a conjugate base of a diphthine.
IUPAC name: (2S)-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)[C@@H](CCc1ncc(C[C@H](N)C(=O)O)[nH]1)C(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][C][C][C][=N][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][NH1][Ring1][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/t9-,10-/m0/s1
Topological polar surface area: 137.0
XLogP: -1.6
The molecule is a sapogenin that is spirostan which is substituted by a hydroxy group at the 3beta position, contains a double bond at the 5-6 position, and has R- configuration at position 25. A natural product found in Dioscorea (wild yam) species, it is used as the starting point for the commercial synthesis of a number of steroids, including cortisone, pregnenolone and progesterone. It has a role as an apoptosis inducer, an antiviral agent, an antineoplastic agent and a metabolite. It is a 3beta-sterol, a spiroketal, a hexacyclic triterpenoid and a sapogenin. It derives from a hydride of a spirostan.
IUPAC name: (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
SELFIES: [C][C@@H1][C][C][C@@][Branch1][Branch1][O][C][Ring1][=Branch1][O][C@H1][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][=Branch2][C]
InChI: InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Topological polar surface area: 38.7
XLogP: 5.7
The molecule is a glutamic semialdehyde arising from formal reduction of the side-chain carboxy group of L-glutamic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a L-glutamic 5-semialdehyde zwitterion.
IUPAC name: (2S)-2-amino-5-oxopentanoic acid
SMILES: N[C@@H](CCC=O)C(=O)O
SELFIES: [N][C@@H1][Branch1][Branch1][C][C][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1
Topological polar surface area: 80.4
XLogP: -3.8
The molecule is a tetrapeptide composed of L-alanine, L-methionine, L-serine, and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-methionine, a L-serine and a L-arginine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILES: CSCC[C@H](N=C(O)[C@H](C)N)C(O)=N[C@@H](CO)C(O)=N[C@@H](CCCNC(=N)N)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][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/C17H33N7O6S/c1-9(18)13(26)22-10(5-7-31-2)14(27)24-12(8-25)15(28)23-11(16(29)30)4-3-6-21-17(19)20/h9-12,25H,3-8,18H2,1-2H3,(H,22,26)(H,23,28)(H,24,27)(H,29,30)(H4,19,20,21)/t9-,10-,11-,12-/m0/s1
Topological polar surface area: 261.0
XLogP: -5.4
The molecule is a pyrimidine ribonucleoside 3'-monophosphate having uracil as the nucleobase. It has a role as an Escherichia coli metabolite. It is a pyrimidine ribonucleoside 3'-monophosphate and a uridine phosphate. It is a conjugate acid of a 3'-UMP(2-).
IUPAC name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILES: O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 166.0
XLogP: -3.6