introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a maltose phosphate having the phosphate group placed at the 6'-position. It has a role as an Escherichia coli metabolite. It derives from a maltose. It is a conjugate acid of an alpha-maltose 6'-phosphate(2-).
IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1
Topological polar surface area: 236.0
XLogP: -6.4
The molecule is a C81 alpha-mycolate having a C55 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-20-[2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl]icosyl]hexacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCC
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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][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][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C81H158O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-29-33-37-41-45-53-59-65-71-79(81(83)84)80(82)72-66-60-54-46-42-38-34-30-26-28-32-36-40-44-50-56-62-68-76-74-78(76)70-64-58-52-48-47-51-57-63-69-77-73-75(77)67-61-55-49-43-39-35-31-27-20-18-16-14-12-10-8-6-4-2/h75-80,82H,3-74H2,1-2H3,(H,83,84)/p-1/t75?,76?,77?,78?,79-,80-/m1/s1
Topological polar surface area: 60.4
XLogP: 39.9
The molecule is an acylcholine obtained by formal condensation of the carboxy group of decanoic acid with the hydroxy group of choline. It has a role as a metabolite. It derives from a decanoic acid.
IUPAC name: 2-decanoyloxyethyl(trimethyl)azanium
SMILES: CCCCCCCCCC(=O)OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C15H32NO2/c1-5-6-7-8-9-10-11-12-15(17)18-14-13-16(2,3)4/h5-14H2,1-4H3/q+1
Topological polar surface area: 26.3
XLogP: 4.2
The molecule is a pentacyclic triterpenoid that is 4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-ene which is substituted by an oxo group at position 3. It has been isolated from several plant species including Quercus variabilis, Ammocharis coranica, Solanum cernuum and Tinospora crispa. It has a role as a plant metabolite. It is a 3-oxo-5alpha-steroid, a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a 5alpha-ergostane.
IUPAC name: (1S,3R,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][Ring2][#C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C][C][C@H1][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@][Ring1][Branch2][C][C@@][Ring1][=N][Ring1][Ring1][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1
Topological polar surface area: 17.1
XLogP: 9.6
The molecule is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite. It derives from a 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid.
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] (6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanethioate
SMILES: CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)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][Branch2][Ring2][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27?,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
Topological polar surface area: 429.0
XLogP: 1.1
The molecule is the cyclic tetrapyrrole anion that is ferroheme o protonated to pH 7.3. It is a conjugate base of a ferroheme o.
IUPAC name: 3-[18-(2-carboxylatoethyl)-7-ethenyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;iron
SMILES: C=CC1=C(C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(C)=C5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.[Fe]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][N-1][C][Branch2][Branch1][Ring1][C][=C][N-1][C][=Branch2][Ring1][=N][=C][C][=N][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2][C][=C][Branch1][C][C][C][=Ring2][Ring1][P][C@@H1][Branch1][C][O][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C].[Fe]
InChI: InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/p-4/b29-16+,30-18+,38-24?,39-25?,40-26?,41-24?,42-25?,43-27?,44-27?,45-26?;/t46-;/m0./s1
Topological polar surface area: 127.0
The molecule is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a carboxy group at position 5, a 1',5'-dimethyl-1'-hydroxy-4'-hexenyl group at position 2 and a prenyl group at position 7. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of 1-benzofurans and a monocarboxylic acid.
IUPAC name: 2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILES: CC(C)=CCCC(C)(O)C1Cc2cc(C(=O)O)cc(CC=C(C)C)c2O1
SELFIES: [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=C][O][Ring1][P]
InChI: InChI=1S/C22H30O4/c1-14(2)7-6-10-22(5,25)19-13-17-12-18(21(23)24)11-16(20(17)26-19)9-8-15(3)4/h7-8,11-12,19,25H,6,9-10,13H2,1-5H3,(H,23,24)
Topological polar surface area: 66.8
XLogP: 5.3
The molecule is a ceramide 1-phosphate in which the sphingoid and acyl components are specified as phytosphingosine and hexanoyl respctively. It derives from a hexanoic acid. It is a conjugate acid of a N-hexanoylphytosphingosine 1-phosphate(2-).
IUPAC name: [(2S,3S,4R)-2-(hexanoylamino)-3,4-dihydroxyoctadecyl] dihydrogen phosphate
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP(=O)(O)O)N=C(O)CCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][=C][Branch1][C][O][C][C][C][C][C]
InChI: InChI=1S/C24H50NO7P/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(26)24(28)21(20-32-33(29,30)31)25-23(27)19-16-6-4-2/h21-22,24,26,28H,3-20H2,1-2H3,(H,25,27)(H2,29,30,31)/t21-,22+,24-/m0/s1
Topological polar surface area: 136.0
XLogP: 5.7
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate, carboxy and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an organophosphate oxoanion and an aromatic carboxylate. It is a conjugate base of an 8-carboxy-8-demethylriboflavin 5'-phosphate.
IUPAC name: 7-methyl-2-oxido-4-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonatooxypentyl]benzo[g]pteridine-8-carboxylate
SMILES: Cc1cc2nc3c([O-])nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C(=O)[O-]
SELFIES: [C][C][=C][C][N][=C][C][Branch1][C][O-1][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C17H19N4O11P/c1-6-2-8-9(3-7(6)16(26)27)21(14-12(18-8)15(25)20-17(28)19-14)4-10(22)13(24)11(23)5-32-33(29,30)31/h2-3,10-11,13,22-24H,4-5H2,1H3,(H,26,27)(H,20,25,28)(H2,29,30,31)/p-4/t10-,11+,13-/m0/s1
Topological polar surface area: 254.0
XLogP: -1.9
The molecule is a methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of a 2-methylbutyrate.
IUPAC name: 2-methylbutanoic acid
SMILES: CCC(C)C(=O)O
SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
Topological polar surface area: 37.3
XLogP: 1.2
The molecule is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-glucopyranoside. It is a glycoside, a beta-D-glucoside and a glycosylgalactose.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10+,11+,12+/m1/s1
Topological polar surface area: 190.0
XLogP: -4.7
The molecule is the conjugate acid of coformycin arising from protonation of the imine nitrogen. It is a conjugate acid of a coformycin.
IUPAC name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[(8R)-8-hydroxy-1,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-3-ium-3-yl]oxolane-3,4-diol
SMILES: OC[C@H]1O[C@@H](n2cnc3c2NC=[NH+]C[C@H]3O)[C@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][S][N][C][=N][C][=C][Ring1][Branch1][N][C][=NH1+1][C][C@H1][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O]
InChI: InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1
Topological polar surface area: 134.0
XLogP: -3.0
The molecule is a leukotriene that is the 6-trans,12S-isomer of leukotriene B4. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a Delta(6)-trans-12-epi-leukotriene B4(1-).
IUPAC name: (5S,6E,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
SMILES: CCCCC/C=C\C[C@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1
Topological polar surface area: 77.8
XLogP: 4.1
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-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] (3R,15Z,18Z,21Z,24Z)-3-hydroxytriaconta-15,18,21,24-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC[C@@H](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@@H1][Branch1][C][O][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]
InChI: InChI=1S/C51H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h8-9,11-12,14-15,17-18,37-40,44-46,50,59,62-63H,4-7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/b9-8-,12-11-,15-14-,18-17-/t39-,40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 409.0
XLogP: 4.9
The molecule is an N-hydroxyamino acid that is derived from L-isoleucine. It is a hydroxy-L-isoleucine, a member of hydroxylamines and a N-hydroxy-alpha-amino-acid. It is a conjugate acid of a N-hydroxy-L-isoleucinate.
IUPAC name: (2S,3S)-2-(hydroxyamino)-3-methylpentanoic acid
SMILES: CC[C@H](C)[C@H](NO)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
Topological polar surface area: 69.6
XLogP: -1.7
The molecule is an organophosphate oxoanion that is a trianion obtained via deprotonation of the carboxy and phosphate OH groups of 6-phospho-2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 6-phospho-2-dehydro-3-deoxy-D-galactonic acid.
IUPAC name: (4R,5R)-4,5-dihydroxy-2-oxo-6-phosphonatooxyhexanoate
SMILES: O=C([O-])C(=O)C[C@@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5-/m1/s1
Topological polar surface area: 170.0
XLogP: -2.9
The molecule is the hydrochloride salt of metipranolol. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and an antiglaucoma drug.
IUPAC name: [3-(4-acetyloxy-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium;chloride
SMILES: CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C.Cl
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][P][C].[Cl]
InChI: InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H
Topological polar surface area: 72.4
The molecule is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11S-stereoisomer). It derives from an alpha-linolenic acid. It is a conjugate acid of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoate.
IUPAC name: (9Z,11S,12Z,15Z)-11-hydroperoxyoctadeca-9,12,15-trienoic acid
SMILES: CC/C=C\C/C=C\[C@H](/C=C\CCCCCCCC(=O)O)OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C@H1][Branch1][#C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C18H30O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h3-4,11-12,14-15,17,21H,2,5-10,13,16H2,1H3,(H,19,20)/b4-3-,14-11-,15-12-/t17-/m1/s1
Topological polar surface area: 66.8
XLogP: 4.8
The molecule is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a medium-chain fatty acid anion and a 3-hydroxy fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3-hydroxylauric acid.
IUPAC name: 3-hydroxydodecanoate
SMILES: CCCCCCCCCC(O)CC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1
Topological polar surface area: 60.4
XLogP: 4.3
The molecule is an organic anion that is the conjugate base of (4S)-2,3-dehydroleucocyanidin, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (4S)-2,3-dehydroleucocyanidin.
IUPAC name: 2-hydroxy-4-[(4S)-3,4,5,7-tetrahydroxy-4H-chromen-2-yl]phenolate
SMILES: [O-]c1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)=C(O)[C@H]2O
SELFIES: [O-1][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch1][C][O][C@H1][Ring1][S][O]
InChI: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13,16-21H/p-1/t13-/m0/s1
Topological polar surface area: 133.0
XLogP: 1.4
The molecule is a hexacyclic triterpenoid that is 13,28-epoxyursan-28-one with a terminal double bond between positions 20(30) and is substituted by hydroxy groups at position 3 and 22 (the 3beta,19alpha,22alpha stereoisomer). It is a taraxastane-type triterpene isolated from Hypericum oblongifolium and exhibits enzyme inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a gamma-lactone, a bridged compound, a diol, a hexacyclic triterpenoid and a secondary alcohol. It derives from a hydride of a taraxastane.
IUPAC name: (1S,4S,5R,8R,10S,13R,14R,17S,18R,19S,22S)-10,22-dihydroxy-4,5,9,9,13,19-hexamethyl-20-methylidene-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
SMILES: C=C1C[C@H](O)[C@@]23CC[C@]4(C)[C@@](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)(OC2=O)[C@@H]3[C@@H]1C
SELFIES: [C][=C][C][C@H1][Branch1][C][O][C@@][C][C][C@][Branch1][C][C][C@@][Branch2][Ring1][P][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][Branch1][#Branch1][O][C][Ring2][Ring1][=Branch2][=O][C@@H1][Ring2][Ring1][O][C@@H1][Ring2][Ring1][S][C]
InChI: InChI=1S/C30H46O4/c1-17-16-22(32)29-15-14-28(7)27(6)12-8-19-25(3,4)21(31)10-11-26(19,5)20(27)9-13-30(28,34-24(29)33)23(29)18(17)2/h18-23,31-32H,1,8-16H2,2-7H3/t18-,19+,20-,21+,22+,23-,26+,27-,28+,29-,30+/m1/s1
Topological polar surface area: 66.8
XLogP: 5.7
The molecule is a HEPE(1-) that is the conjugate base of 15(S)-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a HEPE(1-) and a long-chain fatty acid anion. It is a conjugate base of a 15(S)-HEPE. It is an enantiomer of a 15(R)-HEPE(1-).
IUPAC name: (5Z,8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoate
SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1
Topological polar surface area: 60.4
XLogP: 5.1
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (10E,12Z)-octadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (10E,12Z)-octadecadienoic acid.
IUPAC name: (10E,12Z)-octadeca-10,12-dienoate
SMILES: CCCCC/C=C\C=C\CCCCCCCCC(=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-1]
InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/p-1/b7-6-,9-8+
Topological polar surface area: 40.1
XLogP: 7.5
The molecule is a nucleotide-sugar oxoanion that is the conjugate base of UDP-4-amino-4-deoxy-beta-L-arabinopyranose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of an UDP-4-amino-4-deoxy-beta-L-arabinopyranose.
IUPAC name: [(2R,3R,4S,5S)-5-azaniumyl-3,4-dihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: N[C@H]1CO[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O
SELFIES: [N][C@H1][C][O][C@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-1/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1
Topological polar surface area: 284.0
XLogP: -7.0
The molecule is a decenoic acid having the double bond at position 9. It has a role as a metabolite. It is a conjugate acid of a dec-9-enoate.
IUPAC name: dec-9-enoic acid
SMILES: C=CCCCCCCCC(=O)O
SELFIES: [C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)
Topological polar surface area: 37.3
XLogP: 3.3