introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a triterpene glycoside that consists of cimigenol attached to a beta-D-glucopyranosyl-(1->2)-beta-D-xylopyranosyl moiety at position 3 via a beta-glycosidic linkage (the 23R,24S stereoisomer). It is isolated from the aerial parts of Cimicifuga foetida and exhibits significant immunosuppressive effect. It has a role as an immunosuppressive agent and a plant metabolite. It is a bridged compound, a diol, a disaccharide derivative, an oxacycle, a secondary alcohol, a tertiary alcohol and a triterpenoid saponin. It derives from a cimigenol. It derives from a hydride of a cycloartane.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13
SELFIES: [C][C@@H1][C][C@H1][O][C@@][Branch1][=N][O][C@@H1][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][C][C@@H1][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring2][Ring2][O][C@@H1][O][C][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][C][C@@][Ring2][Ring1][=N][C][C@@][Ring2][Ring2][C][Ring1][Ring1][C][C][C@][Ring2][Ring2][#Branch1][Branch1][C][C][C@@H1][Ring2][Branch1][=Branch1][Ring2][Branch1][C]
InChI: InChI=1S/C41H66O14/c1-18-14-20-31(36(4,5)49)55-41(54-20)30(18)37(6)12-13-40-17-39(40)11-10-24(35(2,3)22(39)8-9-23(40)38(37,7)34(41)48)52-33-29(25(44)19(43)16-50-33)53-32-28(47)27(46)26(45)21(15-42)51-32/h18-34,42-49H,8-17H2,1-7H3/t18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28-,29-,30-,31+,32+,33+,34-,37-,38-,39-,40+,41+/m1/s1
Topological polar surface area: 217.0
XLogP: 2.1
The molecule is major species at pH 7.3 It is a member of benzenes, a methyl ketone, a secondary amino compound and a volatile organic compound. It is a conjugate acid of a 3-(phenethylamino)-butan-2-one.
IUPAC name: 3-oxobutan-2-yl(2-phenylethyl)azanium
SMILES: CC(=O)C(C)[NH2+]CCc1ccccc1
SELFIES: [C][C][=Branch1][C][=O][C][Branch1][C][C][NH2+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C12H17NO/c1-10(11(2)14)13-9-8-12-6-4-3-5-7-12/h3-7,10,13H,8-9H2,1-2H3/p+1
Topological polar surface area: 33.7
XLogP: 1.9
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is weakly dauer inducing and a weak male-attractant. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,6R)-6-hydroxyhept-2-enoic acid. It is a conjugate acid of an ascr#7(1-).
IUPAC name: (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
SMILES: C[C@H](CC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch1][#Branch2][C][C][/C][=C][/C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C13H22O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h4,6,8-11,13-15H,3,5,7H2,1-2H3,(H,16,17)/b6-4+/t8-,9+,10-,11-,13-/m1/s1
Topological polar surface area: 96.2
XLogP: 0.5
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate. It is a conjugate base of a N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate.
IUPAC name: [(2R,3S,4R,5S)-5-[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]phenyl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: N=c1nc([O-])c2c([nH]1)NCC(CNc1ccc([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)cc1)=N2
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring2][=Branch1][C][N][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][N]
InChI: InChI=1S/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/p-2/t11-,13-,14-,15+/m1/s1
Topological polar surface area: 226.0
XLogP: -3.3
The molecule is a cationic sphingoid that is the conjugate acid of 3-dehydrotetradecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a 3-dehydrotetradecasphinganine.
IUPAC name: [(2S)-1-hydroxy-3-oxotetradecan-2-yl]azanium
SMILES: CCCCCCCCCCCC(=O)[C@@H]([NH3+])CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][O]
InChI: InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h13,16H,2-12,15H2,1H3/p+1/t13-/m0/s1
Topological polar surface area: 64.9
XLogP: 3.5
The molecule is a pyrimidinecarboxylate anion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a uracil. It is a conjugate base of an orotic acid.
IUPAC name: 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILES: O=C(O)c1cc([O-])nc(O)n1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][O-1][=N][C][Branch1][C][O][=N][Ring1][Branch2]
InChI: InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1
Topological polar surface area: 98.3
XLogP: -0.8
The molecule is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-D-Ala-D-Ala via an amide linkage.
IUPAC name: (2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-6-[[(3R)-3-amino-3-carboxypropanoyl]amino]-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN=C(O)C[C@@H](N)C(=O)O)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch2][N][O][C@H1][C@H1][Branch2][#Branch1][C][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][=Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Ring2][C][C][C][C][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring2][Branch1][#Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][=Branch1][O]
InChI: InChI=1S/C43H71N9O23/c1-16(35(61)48-18(3)39(65)66)47-38(64)23(9-7-8-12-45-28(58)13-22(44)40(67)68)51-27(57)11-10-24(41(69)70)52-36(62)17(2)46-37(63)19(4)72-34-30(50-21(6)56)42(71)73-26(15-54)33(34)75-43-29(49-20(5)55)32(60)31(59)25(14-53)74-43/h16-19,22-26,29-34,42-43,53-54,59-60,71H,7-15,44H2,1-6H3,(H,45,58)(H,46,63)(H,47,64)(H,48,61)(H,49,55)(H,50,56)(H,51,57)(H,52,62)(H,65,66)(H,67,68)(H,69,70)/t16-,17+,18-,19-,22-,23+,24-,25-,26-,29-,30-,31-,32-,33-,34-,42?,43+/m1/s1
Topological polar surface area: 509.0
XLogP: -9.6
The molecule is a hydroxytoluene that is 3-methylphenol which is substituted by a chlorine at position 4. A ryanodine receptor agonist. It has a role as a ryanodine receptor agonist, an antimicrobial agent and a disinfectant. It is a hydroxytoluene and a member of monochlorobenzenes.
IUPAC name: 4-chloro-3-methylphenol
SMILES: Cc1cc(O)ccc1Cl
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
Topological polar surface area: 20.2
XLogP: 3.1
The molecule is a cephalosporin carboxylic acid anion having a 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino side-chain, formed by proton loss from the carboxy group of the cephalosporin cefadroxil. It is a conjugate base of a cefadroxil.
IUPAC name: (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccc([O-])cc3)[C@H]2SC1
SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C@H1][Ring1][P][S][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/p-1/t10-,11-,15-/m1/s1
Topological polar surface area: 161.0
XLogP: -1.4
The molecule is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an organic heterotricyclic compound, an acetate ester, a diterpenoid and a cyclic ether.
IUPAC name: [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate
SMILES: C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)CC(C)C)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC)C[C@@H]1C
SELFIES: [C][=C][C][=Branch1][C][=C][C][C][C@][Branch1][C][C][C@H1][C][C@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring1][=N][Ring2][Ring1][Branch2][C@H1][Branch1][Ring1][O][C][C][C@@H1][Ring2][Ring1][#C][C]
InChI: InChI=1S/C30H44O8/c1-10-18(4)11-12-29(8)19(5)14-25(34-9)30-23(27(35-20(6)31)38-28(30)36-21(7)32)15-22(16-24(29)30)37-26(33)13-17(2)3/h10,15,17,19,22,24-25,27-28H,1,4,11-14,16H2,2-3,5-9H3/t19-,22+,24+,25+,27+,28-,29-,30-/m0/s1
Topological polar surface area: 97.4
XLogP: 5.8
The molecule is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-glucopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-(1->3)-galactobiose and a lactose.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14-,15+,16?,17+,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a terminal acetylenic compound that is (17alpha)-17-ethynylestra-1(10),2,4-triene substituted by a methoxy group at position 3 and a hydroxy group at position 17. It has a role as a prodrug and a xenoestrogen. It is a 17beta-hydroxy steroid, a terminal acetylenic compound and an aromatic ether. It derives from a 17beta-estradiol.
IUPAC name: (8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C
SELFIES: [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1
Topological polar surface area: 29.5
XLogP: 4.0
The molecule is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked at the 6-position to the mannose residue and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(d18:0/26:0).
IUPAC name: [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[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][Branch2][#Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][O][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][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][=Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C62H121NO24P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(65)63-43(44(64)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-82-88(78,79)87-61-57(76)53(72)52(71)56(75)60(61)85-62-58(77)48(67)47(66)45(84-62)42-83-89(80,81)86-59-54(73)50(69)49(68)51(70)55(59)74/h43-45,47-62,64,66-77H,3-42H2,1-2H3,(H,63,65)(H,78,79)(H,80,81)/t43-,44+,45+,47+,48-,49?,50-,51+,52+,53+,54+,55+,56-,57+,58-,59?,60+,61+,62?/m0/s1
Topological polar surface area: 422.0
XLogP: 9.0
The molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 7, 2' and 4' and a prenyl group at position 8. It has a role as a plant metabolite. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
IUPAC name: 2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES: CC(C)=CCc1c(O)ccc2c1OC(c1ccc(O)cc1O)CC2=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C][Ring1][=C][=O]
InChI: InChI=1S/C20H20O5/c1-11(2)3-5-14-16(22)8-7-15-18(24)10-19(25-20(14)15)13-6-4-12(21)9-17(13)23/h3-4,6-9,19,21-23H,5,10H2,1-2H3
Topological polar surface area: 87.0
XLogP: 3.8
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isotridecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of an isotridecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(11-methyldodecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][C][C][C][C][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/C34H60N7O17P3S/c1-22(2)12-10-8-6-5-7-9-11-13-25(43)62-17-16-36-24(42)14-15-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-4/t23-,27-,28-,29+,33-/m1/s1
Topological polar surface area: 400.0
XLogP: -0.6
The molecule is an O-glycosyl-L-serine having N-acetyl-beta-D-glucosaminyl as the glycosyl component. It is a non-proteinogenic L-alpha-amino acid, an O-glycosyl-L-serine and a monosaccharide derivative.
IUPAC name: (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminopropanoic acid
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][N][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O]
InChI: InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
Topological polar surface area: 172.0
XLogP: -5.6
The molecule is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid.
IUPAC name: [(2R)-1-[[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
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@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][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][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h11,13,17,19,22,24,28,30,39,42-47,50-51H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/b13-11-,19-17-,24-22-,30-28-/t39-,42+,43+,44?,45-,46+,47?/m1/s1
Topological polar surface area: 349.0
XLogP: 7.2
The molecule is a 3-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an aldehyde. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a propionic acid. It is a conjugate acid of a 2-hydroxy-3-oxopropanoate.
IUPAC name: 2-hydroxy-3-oxopropanoic acid
SMILES: O=CC(O)C(=O)O
SELFIES: [O][=C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)
Topological polar surface area: 74.6
XLogP: -1.1
The molecule is a tetrasaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talosyl-(1->3)-beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl trisaccharide unit. It is a glycoside and a tetrasaccharide derivative.
IUPAC name: [(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetyloxy-2-[(2R,3R,4S,5R,6R)-2-(5-aminopentoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate
SMILES: CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](OCCCCCN)O[C@H](CO)[C@H]4O)[C@@H]3OC(C)=O)O[C@H](CO)[C@H]2O)[C@@H]1OC(C)=O
SELFIES: [C][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][=Branch1][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][Ring2][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][Ring1][O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][Branch2][O][C][C][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][S][O][C@@H1][Ring2][Ring1][#Branch2][O][C][Branch1][C][C][=O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][Branch2][O][C@@H1][Ring2][Branch1][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C34H59NO21/c1-13-19(40)27(46-5)29(50-15(3)38)33(48-13)55-26-22(43)18(12-37)53-32(24(26)45)56-28-20(41)14(2)49-34(30(28)51-16(4)39)54-25-21(42)17(11-36)52-31(23(25)44)47-10-8-6-7-9-35/h13-14,17-34,36-37,40-45H,6-12,35H2,1-5H3/t13-,14-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34-/m0/s1
Topological polar surface area: 324.0
XLogP: -4.0
The molecule is an aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-amino-1-hydroxyethyl group. The immediate and active metabolite of midrodine, it is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. Midrodine is used (generally as its hydrochloride salt) as a prodrug for deglymidodrine, which acts as a peripheral vasoconstrictor in the treatment of certain hypotensive states. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent. It is an aromatic ether, a secondary alcohol and a primary amino compound.
IUPAC name: 2-amino-1-(2,5-dimethoxyphenyl)ethanol
SMILES: COc1ccc(OC)c(C(O)CN)c1
SELFIES: [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][C][Branch1][C][O][C][N][=C][Ring1][N]
InChI: InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3
Topological polar surface area: 64.7
XLogP: 0.1
The molecule is a member of the class of trioxolanes that is cyclopentane in which the carbon atoms at positions 1, 2 and 5 are replaced by oxygen atoms.
IUPAC name: 1,2,4-trioxolane
SMILES: C1OCOO1
SELFIES: [C][O][C][O][O][Ring1][Branch1]
InChI: InChI=1S/C2H4O3/c1-3-2-5-4-1/h1-2H2
Topological polar surface area: 27.7
XLogP: -0.1
The molecule is a 1,2-diacyl-sn-glycerol where oleoyl and stearoyl are the 1- and 2-acyl groups respectively. It derives from an oleic acid and an octadecanoic acid.
IUPAC name: [(2S)-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC
SELFIES: [C][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][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37,40H,3-16,18,20-36H2,1-2H3/b19-17-/t37-/m0/s1
Topological polar surface area: 72.8
XLogP: 15.3