introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a synthetic chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl, methoxy and methyl functions attached at position 3.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-16-[(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]hexadecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC
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][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-33-36-42-48-54-60-66-72-79-76-78(79)71-65-59-53-47-41-35-31-32-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-29-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)/t77-,78+,79-,80-,81-,82-/m1/s1
Topological polar surface area: 66.8
XLogP: 39.1
The molecule is a linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->2), (1->6), (1->4) and (1->4). It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][#Branch1][O][C@@H1][O][C@H1][Branch2][=Branch1][Ring1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][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@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=C][O][C@@H1][Ring2][=Branch1][#Branch1][O]
InChI: InChI=1S/C42H71N3O31/c1-10(51)43-19-25(57)33(15(6-48)67-37(19)65)73-38-20(44-11(2)52)26(58)35(16(7-49)70-38)75-41-32(64)29(61)24(56)18(72-41)9-66-42-36(30(62)23(55)14(5-47)69-42)76-39-21(45-12(3)53)27(59)34(17(8-50)71-39)74-40-31(63)28(60)22(54)13(4-46)68-40/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37?,38+,39+,40+,41+,42+/m1/s1
Topological polar surface area: 533.0
XLogP: -12.8
The molecule is a 17beta-hydroxy steroid that is testosterone that contains an additional double bond between positions 6 and 7. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone. It derives from a testosterone.
IUPAC name: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][P][C][=C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-17,21H,5-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 37.3
XLogP: 2.2
The molecule is a triterpene glycoside that consists of lanost-8,23-dien-21-oic acid substituted at by a alpha-acetyloxy group at position 3, a hydroxy group at position 25 and a beta-D-xylopyranosyl moiety at position 21 via a glycosidic linkage. Isolated from the fruit body of Fomitopsis pinicola, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a fungal metabolite. It is a tetracyclic triterpenoid, an acetate ester, a triterpenoid saponin, a beta-D-xyloside and a secondary alcohol. It derives from a hydride of a lanostane.
IUPAC name: [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (E,2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-enoate
SMILES: CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C/C=C/C(C)(C)O)C(=O)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(C)CC3
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C][C@][Branch1][C][C][C][=C][Branch1][=N][C][C][C@H1][Ring1][#Branch1][C][Ring1][O][Branch1][C][C][C][C@][Branch1][C][C][C][C][C@H1][Branch2][Ring2][Ring1][C@@H1][Branch1][N][C][/C][=C][/C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@][Ring2][Ring1][#Branch2][Branch1][C][C][C][C][Ring2][Ring2][Branch1]
InChI: InChI=1S/C37H58O9/c1-21(38)45-28-15-17-35(6)24-14-19-36(7)23(13-18-37(36,8)25(24)11-12-27(35)34(28,4)5)22(10-9-16-33(2,3)43)31(42)46-32-30(41)29(40)26(39)20-44-32/h9,16,22-23,26-30,32,39-41,43H,10-15,17-20H2,1-8H3/b16-9+/t22-,23-,26-,27+,28-,29+,30-,32+,35-,36-,37+/m1/s1
Topological polar surface area: 143.0
XLogP: 4.7
The molecule is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amino group of 3-hydroxy-L-glutamic acid. It derives from a L-glutamate(1-). It is a conjugate base of a 3-hydroxy-L-glutamic acid. It is a conjugate acid of a 3-hydroxy-L-glutamate(2-).
IUPAC name: (2S)-2-azaniumyl-3-hydroxypentanedioate
SMILES: N[C@H](C(=O)O)C(O)CC(=O)[O-]
SELFIES: [N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2?,4-/m0/s1
Topological polar surface area: 128.0
XLogP: -3.2
The molecule is a C4-dicarboxylate which is a dianion obtained by the deprotonation of the two carboxy OH groups of aurothiomalic acid. It is a conjugate base of an aurothiomalic acid.
IUPAC name: gold(1+);2-sulfidobutanedioate
SMILES: O=C([O-])CC([S-])C(=O)[O-].[Au+]
SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][C][S-1][C][=Branch1][C][=O][O-1].[Au+1]
InChI: InChI=1S/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-3
Topological polar surface area: 81.3
The molecule is the L-enantiomer of psicose. It has a role as an antiviral agent. It is an enantiomer of a D-psicose.
IUPAC name: (3S,4S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILES: O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)CO
SELFIES: [O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m0/s1
Topological polar surface area: 118.0
XLogP: -3.2
The molecule is an octahydronaphthalene that is 2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one which is substituted by hydroxy groups at positions 2 and 7, a (2R)-1-hydroxybutan-2-yl group at position 3, and a (2Z)-3-hydroxyprop-2-enoyl group at position 4 (the 2S,3R,4R,4aS,5R,7R,8aS stereoisomer). Isolated from the endophytic fungus Stemphylium botryosum, it is the causal agent of leaf spot and foliage blight disease in tomatoes. Its phytotoxcity is at least 200 times greater than that of stemphyloxin II. It shows high affinity for Fe(3+) (but not Fe(2+)) ions. It has a role as a fungal metabolite, a phytotoxin and an iron chelator. It is a member of octahydronaphthalenes, a cyclic ketone, a primary alcohol, a tertiary alcohol, an enol, an alpha-hydroxy ketone, a 3-oxo aldehyde and a tetrol.
IUPAC name: (2S,3R,4R,4aS,5R,7R,8aS)-2,7-dihydroxy-3-[(2R)-1-hydroxybutan-2-yl]-4-[(Z)-3-hydroxyprop-2-enoyl]-2,4,5,7-tetramethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one
SMILES: CC[C@@H](CO)[C@@H]1[C@](C)(C(=O)/C=C\O)[C@H]2[C@H](C)C[C@@](C)(O)C[C@@H]2C(=O)[C@@]1(C)O
SELFIES: [C][C][C@@H1][Branch1][Ring1][C][O][C@@H1][C@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][/C][=C][\O][C@H1][C@H1][Branch1][C][C][C][C@@][Branch1][C][C][Branch1][C][O][C][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][C@@][Ring2][Ring1][Ring2][Branch1][C][C][O]
InChI: InChI=1S/C21H34O6/c1-6-13(11-23)17-20(4,15(24)7-8-22)16-12(2)9-19(3,26)10-14(16)18(25)21(17,5)27/h7-8,12-14,16-17,22-23,26-27H,6,9-11H2,1-5H3/b8-7-/t12-,13+,14+,16+,17-,19-,20-,21+/m1/s1
Topological polar surface area: 115.0
XLogP: 1.7
The molecule is a triterpenoid saponin that is hederagenin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a disaccharide derivative and a hydroxy monocarboxylic acid. It derives from a hederagenin.
IUPAC name: (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][=Branch1][P][O][C@H1][C@H1][Branch2][Branch1][S][O][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch2][Ring2][O][C][C][C@][Branch1][C][C][C@@H1][Ring1][Branch2][C][C][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@][Ring2][Ring1][=C][Branch1][C][C][C][O][O][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring1][O]
InChI: InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
Topological polar surface area: 196.0
XLogP: 3.6
The molecule is a tetracyclic diterpenoid isolated from plant species of the genus Taxus. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an acetate ester and a benzoate ester. It derives from a hydride of a taxane.
IUPAC name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][=Branch1][C][=O][C@@][Branch1][C][C][C@H1][Branch2][Ring2][=Branch2][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C@H1][Branch1][C][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][O][C@@H1][Ring1][Branch2][C][C@@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
Topological polar surface area: 166.0
XLogP: 1.2
The molecule is a nucleoside 3',5'-cyclic phosphorothioate having guanine as the nucleobase (the Sp-stereoisomer). It is a nucleoside 3',5'-cyclic phosphorothioate and a member of purines. It derives from a 3',5'-cyclic GMP.
IUPAC name: 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]4[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][Branch1][C][O][=Branch1][C][=S][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O][C][=Ring1][P][NH1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22?/m1/s1
Topological polar surface area: 186.0
XLogP: -1.7
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyicosanamide
SMILES: CCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][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][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C43H85NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-36(47)42(52)44-34(32-53-43-41(51)40(50)39(49)37(31-45)54-43)38(48)35(46)29-26-23-20-18-17-19-22-25-28-33(2)3/h33-41,43,45-51H,4-32H2,1-3H3,(H,44,52)/t34-,35+,36?,37+,38-,39+,40-,41+,43+/m0/s1
Topological polar surface area: 189.0
XLogP: 11.2
The molecule is a glycine derivative that is the carboxamide obtained by the formal condensation of the amino group of glycine with 2-furoic acid. It has a role as a human metabolite. It is a N-acylglycine and a member of furans. It derives from a 2-furoic acid. It is a conjugate acid of a N-(2-furoyl)glycinate.
IUPAC name: 2-(furan-2-carbonylamino)acetic acid
SMILES: O=C(O)CNC(=O)c1ccco1
SELFIES: [O][=C][Branch1][C][O][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)
Topological polar surface area: 79.5
XLogP: -0.1
The molecule is a member of benzodioxoles, an aromatic ether, a gamma-lactone, a member of benzyl alcohols and a beta-D-glucoside. It derives from a podorhizol.
IUPAC name: (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
SMILES: COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch2][Branch1][Ring1][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][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Branch1][O][C]
InChI: InChI=1S/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3/t15-,20+,21-,22+,23-,24+,25+,28-/m0/s1
Topological polar surface area: 172.0
XLogP: 1.0
The molecule is a saturated fatty aldehyde composed from five carbons in a straight chain. It has a role as a plant metabolite.
IUPAC name: pentanal
SMILES: CCCCC=O
SELFIES: [C][C][C][C][C][=O]
InChI: InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
Topological polar surface area: 17.1
XLogP: 1.1
The molecule is a pyrrolizine alkaloid that is jacoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a triol and a tertiary amine oxide. It derives from a jacoline.
IUPAC name: (1R,4S,6R,7R,17R)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILES: C[C@@H]1C[C@](O)([C@@H](C)O)C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@]1(C)O)[C@H]23
SELFIES: [C][C@@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][O][C@@H1][C][C][N+1][Branch1][C][O-1][C][C][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][#Branch1][Branch1][C][C][O][C@H1][Ring1][S][Ring1][=N]
InChI: InChI=1S/C18H27NO8/c1-10-8-18(24,11(2)20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)9-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+,19?/m1/s1
Topological polar surface area: 131.0
XLogP: -0.7
The molecule is a member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. It is a member of indanones, a beta-diketone and an aromatic ketone.
IUPAC name: indene-1,3-dione
SMILES: O=C1CC(=O)c2ccccc21
SELFIES: [O][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2
Topological polar surface area: 34.1
XLogP: 0.6
The molecule is the tetracarboxylic acid anion formed by deprotonation of two of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate base of an ethylenediaminetetraacetic acid. It is a conjugate acid of an EDTA(3-).
IUPAC name: 2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-(carboxylatomethyl)azaniumyl]acetate
SMILES: O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2
Topological polar surface area: 169.0
XLogP: -3.3
The molecule is a benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina. It has a role as a topical anaesthetic, an antipruritic drug, an allergen and a sensitiser. It is a benzoate ester and a substituted aniline.
IUPAC name: ethyl 4-aminobenzoate
SMILES: CCOC(=O)c1ccc(N)cc1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
Topological polar surface area: 52.3
XLogP: 1.9
The molecule is a glycosyloxyflavone that is 7-hydroxyflavanone having a beta-(1->2)-L-rhamnosyl)-beta-D-glucosyl moiety attached to the 7-hydroxy group. It is a disaccharide derivative and a glycosyloxyflavone. It derives from a 7-hydroxyflavone.
IUPAC name: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one
SMILES: C[C@@H]1O[C@H](O[C@H]2[C@H](Oc3ccc4c(c3)OC(c3ccccc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@H1][Branch2][Branch1][C][O][C@H1][C@H1][Branch2][Ring1][=N][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C27H32O12/c1-12-20(30)22(32)24(34)26(35-12)39-25-23(33)21(31)19(11-28)38-27(25)36-14-7-8-15-16(29)10-17(37-18(15)9-14)13-5-3-2-4-6-13/h2-9,12,17,19-28,30-34H,10-11H2,1H3/t12-,17?,19+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
Topological polar surface area: 185.0
XLogP: -0.3
The molecule is an N-acylpyrrolidine arising by formal condensation of pyrrolidine with (3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenylbutanoic acid. An opioid analgesic that is structurally related to methadone, it is more poweful than morphine but shorter acting. It has been used (particularly as the hydrogen tartrate salt) for the treatment of severe pain, but was discontinued in the UK in 2004. It has a role as an opioid analgesic. It is a member of morpholines and a N-acylpyrrolidine.
IUPAC name: (3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one
SMILES: C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1
SELFIES: [C][C@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m1/s1
Topological polar surface area: 32.8
XLogP: 3.8
The molecule is a sphingoid that is the C17 analogue of sphingosine. It is an aminodiol and a sphingoid. It is a conjugate base of a C17 sphingosine(1+).
IUPAC name: (E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol
SMILES: CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/b14-13+/t16-,17+/m0/s1
Topological polar surface area: 66.5
XLogP: 4.7
The molecule is a dicarboxylic acid dianion that is the conjugate base of 2-benzylsuccinic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a succinate(2-). It is a conjugate base of a 2-benzylsuccinic acid.
IUPAC name: 2-benzylbutanedioate
SMILES: O=C([O-])CC(Cc1ccccc1)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2
Topological polar surface area: 80.3
XLogP: 2.5