introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a dicarboxylic acid monoanion and a docosanoid anion. It is a conjugate base of an (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid.
IUPAC name: (4Z,7R,8S,13Z,15E,17S,19Z)-8-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanyl-7,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate
SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C=CC=C[C@H](SC[C@H](N)C(=O)O)[C@H](O)C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][=C][C][=C][C@H1][Branch1][N][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C25H37NO6S/c1-2-3-9-14-20(27)15-10-6-4-5-7-12-17-23(33-19-21(26)25(31)32)22(28)16-11-8-13-18-24(29)30/h3-12,15,17,20-23,27-28H,2,13-14,16,18-19,26H2,1H3,(H,29,30)(H,31,32)/p-1/b6-4-,7-5?,9-3-,11-8-,15-10+,17-12?/t20-,21-,22+,23-/m0/s1
Topological polar surface area: 174.0
XLogP: 2.1
The molecule is a sulfur-containing carboxylic acid that is thiomalic acid in which the sulfur atom is linked to a gold atom. It is a gold coordination entity and a sulfur-containing carboxylic acid. It derives from a thiomalic acid. It is a conjugate acid of an aurothiomalate(2-).
IUPAC name: 1,4-dihydroxy-1,4-dioxobutane-2-thiolate;gold(1+)
SMILES: O=C([O-])CC(S)C(=O)O.[Au+]
SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][C][S][C][=Branch1][C][=O][O].[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-1
Topological polar surface area: 75.6
The molecule is the open chain form of D-gulose. It is a D-gulose and an aldehydo-gulose. It is an enantiomer of an aldehydo-L-gulose.
IUPAC name: (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILES: O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
SELFIES: [O][=C][C@H1][Branch1][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/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1
Topological polar surface area: 118.0
XLogP: -2.9
The molecule is a polyprenyl glucosyl phosphate in which the glycosyl portion has D-configuration. It is a conjugate acid of a polyprenyl D-glucosyl phosphate(1-).
IUPAC name: 3-methylbut-2-enyl [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILES: CC(C)=CCOP(=O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C11H21O9P/c1-6(2)3-4-18-21(16,17)20-11-10(15)9(14)8(13)7(5-12)19-11/h3,7-15H,4-5H2,1-2H3,(H,16,17)/t7-,8-,9+,10-,11?/m1/s1
Topological polar surface area: 146.0
XLogP: -1.6
The molecule is a 3beta-sterol consisting of an ergostane skeleton with double bonds at positions 8(9) and 22. It is an ergostanoid and a 3beta-sterol. It derives from a hydride of a 5alpha-ergostane.
IUPAC name: (3S,5S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][Branch2][C][C][Ring1][S]
InChI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-22,24-25,29H,9-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,27-,28+/m0/s1
Topological polar surface area: 20.2
XLogP: 7.5
The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: [(E,2S,3R)-3-hydroxy-15-methyl-2-(nonadecanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(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][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C41H83N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-31-34-41(45)42-39(37-49-50(46,47)48-36-35-43(4,5)6)40(44)33-30-27-24-21-19-20-23-26-29-32-38(2)3/h30,33,38-40,44H,7-29,31-32,34-37H2,1-6H3,(H-,42,45,46,47)/b33-30+/t39-,40+/m0/s1
Topological polar surface area: 108.0
XLogP: 13.1
The molecule is a fatty acid ester obtained by the formal condensation of hexanol with butyric acid. It has a role as an animal metabolite. It derives from a butyric acid and a hexan-1-ol.
IUPAC name: hexyl butanoate
SMILES: CCCCCCOC(=O)CCC
SELFIES: [C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C]
InChI: InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
Topological polar surface area: 26.3
XLogP: 3.3
The molecule is a dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-6. It has a role as an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a monomethoxyflavone and a dihydroxyflavone. It is a conjugate acid of an oroxylin A(1-).
IUPAC name: 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one
SMILES: COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring2][Ring1][C][O]
InChI: InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3
Topological polar surface area: 76.0
XLogP: 2.1
The molecule is a fluorescein compound having chlorine substituents in the 2'-, 4-, 4'-, 5'-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
IUPAC name: (2,5-dioxopyrrolidin-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILES: O=C(ON1C(=O)CCC1=O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(O)c(Cl)c2Oc2c1cc(Cl)c(O)c2Cl
SELFIES: [O][=C][Branch1][=N][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][Branch1][=Branch1][O][C][Ring1][#Branch1][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][C][=C][Ring1][S][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C25H9Cl6NO9/c26-9-3-6(23(37)41-32-12(33)1-2-13(32)34)16(29)15-14(9)24(38)40-25(15)7-4-10(27)19(35)17(30)21(7)39-22-8(25)5-11(28)20(36)18(22)31/h3-5,35-36H,1-2H2
Topological polar surface area: 140.0
XLogP: 6.2
The molecule is the N(5)-[(S)-1-carboxyethyl] derivative of L-ornithine. It is a L-ornithine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a N(5)-(L-1-carboxyethyl)-L-ornithine dizwitterion.
IUPAC name: (2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]pentanoic acid
SMILES: C[C@H](NCCC[C@H](N)C(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch1][=C][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1
Topological polar surface area: 113.0
XLogP: -5.4
The molecule is a one-carbon compound whose unique structure renders it capable of acting as a derivative of hydrazine, guanidine or formamide. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of guanidines and a one-carbon compound.
IUPAC name: 2-aminoguanidine
SMILES: N=C(N)NN
SELFIES: [N][=C][Branch1][C][N][N][N]
InChI: InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
Topological polar surface area: 90.4
XLogP: -1.5
The molecule is a lyxonic acid that has D-configuration. It has a role as a plant metabolite. It is a conjugate acid of a D-lyxonate. It is an enantiomer of a L-lyxonic acid.
IUPAC name: (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid
SMILES: O=C(O)[C@@H](O)[C@@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4+/m1/s1
Topological polar surface area: 118.0
XLogP: -2.7
The molecule is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z)-hexadecenoic acid. It derives from a (Z)-hexadec-7-enoic acid. It is a conjugate acid of a (7Z)-hexadecenoyl-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] (Z)-hexadec-7-enethioate
SMILES: CCCCCCCC/C=C\CCCCCC(=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][=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/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,24-26,30-32,36,47-48H,4-10,13-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b12-11-/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.8
The molecule is a tosylmalonate ester in which the esterifying groups are methyl and trans-cinnamyl. It is a tosylmalonate ester, a sulfone and a methyl ester.
IUPAC name: 1-O-methyl 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate
SMILES: COC(=O)C(C(=O)OC/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][O][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C20H20O6S/c1-15-10-12-17(13-11-15)27(23,24)18(19(21)25-2)20(22)26-14-6-9-16-7-4-3-5-8-16/h3-13,18H,14H2,1-2H3/b9-6+
Topological polar surface area: 95.1
XLogP: 3.7
The molecule is an iodothyronine having iodo substituents in the 3-, 3'-, 5- and 5'-positions and a sulfate group attached to the phenol function. It derives from a thyroxine. It is a conjugate acid of a thyroxine sulfate(1-).
IUPAC name: 2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)-3,5-diiodophenyl]propanoic acid
SMILES: NC(Cc1cc(I)c(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O
SELFIES: [N][C][Branch2][Ring2][=C][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][O][O][C][=C][C][Branch1][C][I][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][I][=C][Ring1][=N][C][Branch1][C][I][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)
Topological polar surface area: 145.0
XLogP: 1.8
The molecule is the N-(2-carboxyethyl) derivative of L-alanine. It is a conjugate acid of a (R)-beta-alanopine(1-). It is an enantiomer of a (S)-beta-alanopine.
IUPAC name: (2R)-2-(2-carboxyethylamino)propanoic acid
SMILES: C[C@@H](NCCC(=O)O)C(=O)O
SELFIES: [C][C@@H1][Branch1][=Branch2][N][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1
Topological polar surface area: 86.6
XLogP: -3.0
The molecule is an inositol phosphate oxoanion resulting from the removal of a proton from each of the phosphate groups of CDP-1L-myo-inositol. The major species at pH 7.3. It is a conjugate base of a CDP-1L-myo-inositol.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC3[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Branch1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][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][Ring2][Ring1][O][O][C][Branch1][C][O-1][=N][Ring2][Ring2][Ring1]
InChI: InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-2/t4-,6-,7?,8-,9+,10+,11+,12-,13?,14-/m1/s1
Topological polar surface area: 318.0
XLogP: -7.4
The molecule is tetracycline in which a hydrogen attached to the amide nitrogen is substituted by a 4-[(2-hydroxyethyl)piperazin-1-yl]methyl group. It has a role as an antimicrobial agent. It is a member of tetracyclines, a N-alkylpiperazine and a tertiary alpha-hydroxy ketone. It is a conjugate base of a pipacycline(1+).
IUPAC name: (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILES: CN(C)[C@@H]1C(=O)C(C(O)=NCN2CCN(CCO)CC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
SELFIES: [C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][Branch1][C][O][=N][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring2][#Branch1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,34-36,39,41-42H,7-14H2,1-3H3,(H,30,40)/t16-,17-,22-,28+,29-/m0/s1
Topological polar surface area: 194.0
XLogP: -2.3
The molecule is an amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 3-position via an alpha-linkage and a galactosyl residue attached at the 4-position via a beta-linkage. It has a role as an epitope and an antigen. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][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][Ring2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1
Topological polar surface area: 257.0
XLogP: -5.8
The molecule is a branched, alpha-hydroxy fatty acid comprising a C16 chain carrying a methyl branch at position 3. It is a long-chain fatty acid, a 2-hydroxy fatty acid and a branched-chain fatty acid. It derives from a hexadecanoic acid.
IUPAC name: 2-hydroxy-3-methylhexadecanoic acid
SMILES: CCCCCCCCCCCCCC(C)C(O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(18)17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)
Topological polar surface area: 57.5
XLogP: 6.8
The molecule is a compound made up of a guaiacyl core with an alpha-glyceryl substituent para to the aromatic hydroxy group. It is an aromatic alcohol, a tetrol and a member of guaiacols. It derives from a glycerol.
IUPAC name: 1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol
SMILES: COc1cc(C(O)C(O)CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][=C][C][=C][Ring1][N][O]
InChI: InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3
Topological polar surface area: 90.2
XLogP: -0.6
The molecule is a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of montanoyl-CoA. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an octacosanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-(2-octacosanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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][=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/C49H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h36-38,42-44,48,59-60H,4-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/t38-,42-,43-,44+,48-/m1/s1
Topological polar surface area: 400.0
XLogP: 7.9
The molecule is a cephalosporin compound having (R)-mandelamido and N-methylthiotetrazole side-groups. It has a role as an antibacterial drug. It is a cephalosporin and a semisynthetic derivative. It is a conjugate acid of a cefamandole(1-).
IUPAC name: (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](O)c3ccccc3)[C@H]2SC1
SELFIES: [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1
Topological polar surface area: 201.0
XLogP: -0.9
The molecule is an apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having an aldehyde group in the 12'-position and an (R)-hydroxy substituent at the 3-position. It has a role as a plant metabolite. It is an enal and an apo carotenoid C25 terpenoid.
IUPAC name: (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)C=O)C(C)(C)C[C@H](O)C1
SELFIES: [C][C][=C][Branch2][Ring1][Branch2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][\C][C][=O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1
Topological polar surface area: 37.3
XLogP: 6.2
The molecule is any one of a class of diblock copolymers with a structure consisting of a primary amino group attached to the end of a polyether backbone based on blocks of propylene oxide and ethylene oxide. Molecular weights are typically of the order of 600-2000. The compounds are used in protein crystallisation. It has a role as a crystallisation adjutant.
IUPAC name: 1-(2-methoxyethoxy)propan-2-amine
SMILES: COCCOCC(C)N
SELFIES: [C][O][C][C][O][C][C][Branch1][C][C][N]
InChI: InChI=1S/C6H15NO2/c1-6(7)5-9-4-3-8-2/h6H,3-5,7H2,1-2H3
Topological polar surface area: 44.5
XLogP: -0.6
The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoic acid with the hydroxy group of pent-4-en-1-ol. It is a N-acylimidazole, a member of furans, a carboxylic ester and an olefinic compound.
IUPAC name: pent-4-enyl 2-[furan-2-ylmethyl(imidazole-1-carbonyl)amino]butanoate
SMILES: C=CCCCOC(=O)C(CC)N(Cc1ccco1)C(=O)n1ccnc1
SELFIES: [C][=C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1]
InChI: InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3
Topological polar surface area: 77.6
XLogP: 2.8
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(5,8,10)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a hydroperoxyicosatrienoate and a hydroperoxy polyunsaturated fatty acid anion. It derives from a (5Z,8Z,11Z)-icosatrienoate. It is a conjugate base of a 12(S)-HPE(5,8,10)TrE.
IUPAC name: (5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate
SMILES: CCCCCCCC[C@@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][C][C][C][C@@H1][Branch1][S][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-9,11,14,17,19,23H,2-6,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,17-14+/t19-/m0/s1
Topological polar surface area: 69.6
XLogP: 6.4