introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a twelve-membered oligopeptide comprising AcAsp, N(6)-[lipoyl]-Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-6-[5-(dithiolan-3-yl)pentanoylamino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCCN=C(O)CCCCC1CCSS1)N=C(O)[C@H](CC(=O)O)N=C(C)O)[C@@H](C)O)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O)C(C)C
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch2][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][C][C][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][S][S][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][Ring1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C69H106N14O25S2/c1-8-36(4)57(82-68(106)58(38(6)84)83-59(97)37(5)73-60(98)42(76-65(103)48(33-55(95)96)74-39(7)85)19-14-15-30-71-50(87)20-13-12-18-41-29-31-109-110-41)66(104)72-34-51(88)75-47(32-40-16-10-9-11-17-40)64(102)78-45(23-27-53(91)92)63(101)81-56(35(2)3)67(105)79-43(21-25-49(70)86)61(99)77-44(22-26-52(89)90)62(100)80-46(69(107)108)24-28-54(93)94/h9-11,16-17,35-38,41-48,56-58,84H,8,12-15,18-34H2,1-7H3,(H2,70,86)(H,71,87)(H,72,104)(H,73,98)(H,74,85)(H,75,88)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)/t36-,37-,38+,41?,42-,43-,44-,45-,46-,47-,48-,56-,57-,58-/m0/s1
Topological polar surface area: 679.0
XLogP: -2.1
The molecule is a carbamate ester that is valinamide in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-(p-tolyl)ethyl group and the alpha-amino group has been converted to the corresponding isopropyl carbamate. It is a carbamate ester, a valine derivative and an amino acid amide.
IUPAC name: propan-2-yl N-[3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
SMILES: Cc1ccc(C(C)N=C(O)C(N=C(O)OC(C)C)C(C)C)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][=N][C][Branch1][C][C][N][=C][Branch1][C][O][C][Branch1][N][N][=C][Branch1][C][O][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)
Topological polar surface area: 67.4
XLogP: 3.7
The molecule is a member of the class of 2,5-diketopiperazines with an indole substituent. It is a microbial metabolite isolated from the mycelia of a liquid fermentation culture of the fungus, Bionectria byssicola and has been shown to exhibit antibacterial activity against Staphylococcus aureus. It has a role as a metabolite. It is a member of indoles, a member of 2,5-diketopiperazines, an organic sulfide and an ether.
IUPAC name: (3S,6S)-3-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-6-methoxy-3-methylsulfanylpiperazine-2,5-dione
SMILES: CO[C@]1(Cc2c[nH]c3ccccc23)N=C(O)[C@@](SC)([C@@H](C)O)N=C1O
SELFIES: [C][O][C@][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@][Branch1][Ring1][S][C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C17H21N3O4S/c1-10(21)17(25-3)15(23)19-16(24-2,14(22)20-17)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,18,21H,8H2,1-3H3,(H,19,23)(H,20,22)/t10-,16+,17+/m1/s1
Topological polar surface area: 129.0
XLogP: 1.5
The molecule is a tripeptide composed of L-glutamic acid, L-phenylalanine and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-phenylalanine and a L-valine.
IUPAC name: (4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILES: CC(C)[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H](N)CCC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring2][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H27N3O6/c1-11(2)16(19(27)28)22-18(26)14(10-12-6-4-3-5-7-12)21-17(25)13(20)8-9-15(23)24/h3-7,11,13-14,16H,8-10,20H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t13-,14-,16-/m0/s1
Topological polar surface area: 159.0
XLogP: -2.9
The molecule is a glycosylglucose where the glycosyl component is D-glycero-alpha-D-manno-heptopyranose attached via an alpha-(1->6)-linkage; the epitope of the lipooligosaccharide isolated from Haemophilus ducreyi strain ITM 2665. It has a role as an epitope.
IUPAC name: (2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@@H](O)[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@@H1][Branch1][C][O][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][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@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C13H24O12/c14-1-3(15)11-8(19)7(18)10(21)13(25-11)23-2-4-5(16)6(17)9(20)12(22)24-4/h3-22H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11-,12-,13+/m1/s1
Topological polar surface area: 210.0
XLogP: -5.4
The molecule is an oligosaccharide consisting of deamino-alpha-neuraminyl residues linked (2->8) (degree of polymerisation = 2--7; average degree of polymerisation ~ 3). It derives from a deamino-alpha-neuraminic acid.
IUPAC name: (2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@@]1(O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O)(C(=O)O)C[C@H](O)[C@H]2O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O2)O1
SELFIES: [O][=C][Branch1][C][O][C@@][Branch2][Ring1][P][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][N][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring1][P][O][Ring2][Ring2][P]
InChI: InChI=1S/C27H44O25/c28-4-10(34)16(38)19-14(36)8(32)2-26(51-19,23(43)44)49-12(6-30)18(40)21-15(37)9(33)3-27(52-21,24(45)46)48-11(5-29)17(39)20-13(35)7(31)1-25(47,50-20)22(41)42/h7-21,28-40,47H,1-6H2,(H,41,42)(H,43,44)(H,45,46)/t7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,25+,26+,27+/m0/s1
Topological polar surface area: 441.0
XLogP: -8.4
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are pentadecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a human metabolite. It derives from an arachidonic acid and a pentadecanoic acid.
IUPAC name: [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
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][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,28,30,41H,6-13,15,17-19,22,25-27,29,31-40H2,1-5H3/b16-14-,21-20-,24-23-,30-28-/t41-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.1
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It derives from an oleic acid. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion.
IUPAC name: [(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
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][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][Branch1][C][C][C][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/C43H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,47,48)/b21-19-,22-20-/t41-/m1/s1
Topological polar surface area: 112.0
XLogP: 11.5
The molecule is a C79 alpha-mycolate having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolate, a hydroxy fatty acid anion, a monounsaturated fatty acid anion and a very long-chain fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid.
IUPAC name: (2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=Branch2][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][O-1]
InChI: InChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-50-54-58-62-66-70-75-74-76(75)71-67-63-59-55-51-49-53-57-61-65-69-73-78(80)77(79(81)82)72-68-64-60-56-52-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,75-78,80H,3-33,36-74H2,1-2H3,(H,81,82)/p-1/b35-34-/t75?,76?,77-,78-/m1/s1
Topological polar surface area: 60.4
XLogP: 38.7
The molecule is a 3-oxo steroid that is (22E)-24nor-cholesta-1,4,22-triene substituted by an oxo group at position 3. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
IUPAC name: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C26H38O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-7,12,14,16-18,21-24H,8-11,13,15H2,1-5H3/b7-6+/t18-,21+,22-,23+,24+,25+,26-/m1/s1
Topological polar surface area: 17.1
XLogP: 7.4
The molecule is the methyl ester of guvacine. It has a role as a muscarinic agonist and a plant metabolite. It is a beta-amino acid ester, a methyl ester, an enoate ester, a tetrahydropyridine, a secondary amino compound, an alpha,beta-unsaturated carboxylic ester and a pyridine alkaloid. It derives from a guvacine.
IUPAC name: methyl 1,2,3,6-tetrahydropyridine-5-carboxylate
SMILES: COC(=O)C1=CCCNC1
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][C][N][C][Ring1][=Branch1]
InChI: InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h3,8H,2,4-5H2,1H3
Topological polar surface area: 38.3
XLogP: 0.1
The molecule is a class I yanuthone that is 22-deacetylyanuthone A in which the primary alcohol has been esterified by condensation with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a dicarboxylic acid monoester, a tertiary alcohol and a secondary alcohol. It derives from a 22-deacetylyanuthone A and a 3-hydroxy-3-methylglutaric acid.
IUPAC name: 3-hydroxy-5-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(COC(=O)CC(C)(O)CC(=O)O)=CC2=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C@@][O][C@@H1][Ring1][Ring1][C@H1][Branch1][C][O][C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][=C][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C28H40O8/c1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-28-22(29)14-21(25(33)26(28)36-28)17-35-24(32)16-27(5,34)15-23(30)31/h8,10,12,14,25-26,33-34H,6-7,9,11,13,15-17H2,1-5H3,(H,30,31)/b19-10+,20-12+/t25-,26-,27?,28+/m1/s1
Topological polar surface area: 134.0
XLogP: 3.0
The molecule is a D-fructofuranose 1-phosphate(2-) obtained by deprotonation of the phosphate OH groups of beta-D-fructofuranose 1-phosphate; major species at pH 7.3. It is a conjugate base of a beta-D-fructofuranose 1-phosphate.
IUPAC name: [(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1
Topological polar surface area: 163.0
XLogP: -4.1
The molecule is an organic cation obtained by abstraction of a hydride from position 4 of 7,2'-dihydroxy-4'-methoxyisoflavan. A reactive intermediate in the biosynthesis of medicarpin.
IUPAC name: (3R)-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-1-ium-7-ol
SMILES: COc1ccc([C@H]2C=c3ccc(O)cc3=[O+]C2)c(O)c1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][C][C@H1][C][=C][C][=C][C][Branch1][C][O][=C][C][Ring1][#Branch1][=O+1][C][Ring1][O][C][Branch1][C][O][=C][Ring2][Ring1][C]
InChI: InChI=1S/C16H14O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-8,11H,9H2,1H3,(H-,17,18)/p+1/t11-/m0/s1
Topological polar surface area: 50.7
XLogP: 1.9
The molecule is a derivative of p-salicylic acid with chloro- substituents at C-3 and C-5 of the benzene ring. It is a monohydroxybenzoic acid and a dichlorobenzene. It derives from a benzoic acid and a 4-hydroxybenzoic acid. It is a conjugate acid of a 3,5-dichloro-4-hydroxybenzoate.
IUPAC name: 3,5-dichloro-4-hydroxybenzoic acid
SMILES: O=C(O)c1cc(Cl)c(O)c(Cl)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
Topological polar surface area: 57.5
XLogP: 2.6
The molecule is a tripeptide composed of glycine, L-proline and 3-hydroxy-L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a glycine, a L-proline and a 3-hydroxy-L-proline.
IUPAC name: (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILES: NCC(=O)N1CCC[C@H]1C(=O)N1CCC(O)[C@H]1C(=O)O
SELFIES: [N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H19N3O5/c13-6-9(17)14-4-1-2-7(14)11(18)15-5-3-8(16)10(15)12(19)20/h7-8,10,16H,1-6,13H2,(H,19,20)/t7-,8?,10-/m0/s1
Topological polar surface area: 124.0
XLogP: -3.7
The molecule is an aminonaphthalenesulfonic acid fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with acetyl and 5-sulfonyl-1-naphthyl groups. It has a role as a fluorescent probe.
IUPAC name: 5-(2-acetamidoethylamino)naphthalene-1-sulfonic acid
SMILES: CC(O)=NCCNc1cccc2c(S(=O)(=O)O)cccc12
SELFIES: [C][C][Branch1][C][O][=N][C][C][N][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Ring1][=C][Ring1][#Branch2]
InChI: InChI=1S/C14H16N2O4S/c1-10(17)15-8-9-16-13-6-2-5-12-11(13)4-3-7-14(12)21(18,19)20/h2-7,16H,8-9H2,1H3,(H,15,17)(H,18,19,20)
Topological polar surface area: 104.0
XLogP: 1.2
The molecule is the zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH. It is a tautomer of a L-proline.
IUPAC name: (2S)-pyrrolidin-1-ium-2-carboxylate
SMILES: O=C(O)[C@@H]1CCCN1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
Topological polar surface area: 56.7
XLogP: -1.9
The molecule is a trihydroxyicosatrienoate that is the conjugate base of 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoic acid.
IUPAC name: (5Z,8Z,12E)-11,14,15-trihydroxyicosa-5,8,12-trienoate
SMILES: CCCCCC(O)C(O)/C=C/C(O)C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][/C][=C][/C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/p-1/b6-4-,10-7-,16-15+
Topological polar surface area: 101.0
XLogP: 3.6
The molecule is a hydroperoxy fatty ester resulting from the formal condensation of the carboxy group of (5Z,9E,11Z,14Z)-8-hydroperoxy-20-hydroxyicosa-5,9,11,14-tetraenoic acid with methanol. It is a hydroperoxy fatty ester, a fatty acid methyl ester, an omega-hydroxy fatty ester and a polyunsaturated fatty ester.
IUPAC name: methyl (5Z,9E,11Z,14Z)-8-hydroperoxy-20-hydroxyicosa-5,9,11,14-tetraenoate
SMILES: COC(=O)CCC/C=C\CC(/C=C/C=C\C/C=C\CCCCCO)OO
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][C][Branch1][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][O][O][O]
InChI: InChI=1S/C21H34O5/c1-25-21(23)18-14-10-9-13-17-20(26-24)16-12-8-6-4-2-3-5-7-11-15-19-22/h2-3,6,8-9,12-13,16,20,22,24H,4-5,7,10-11,14-15,17-19H2,1H3/b3-2-,8-6-,13-9-,16-12+
Topological polar surface area: 76.0
XLogP: 4.0
The molecule is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of four alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 4). It is an [8)-alpha-Neu5Pr-(2->]n and an amino tetrasaccharide.
IUPAC name: (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-(propanoylamino)oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-(propanoylamino)oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-(propanoylamino)oxane-2-carboxylic acid
SMILES: CCC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O[C@H](CO)[C@@H](O)[C@@H]3O[C@@](O[C@H](CO)[C@@H](O)[C@@H]4O[C@@](O)(C(=O)O)C[C@H](O)[C@H]4N=C(O)CC)(C(=O)O)C[C@H](O)[C@H]3N=C(O)CC)(C(=O)O)C[C@H](O)[C@H]2N=C(O)CC)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][=Branch2][Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][=Branch1][=C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][Ring2][#Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring1][O][N][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][N][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Branch1][N][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][=Branch1][#C][O]
InChI: InChI=1S/C48H78N4O33/c1-5-25(62)49-29-17(57)9-45(78,41(70)71)82-38(29)34(67)22(14-54)79-47(43(74)75)11-19(59)31(51-27(64)7-3)40(84-47)36(69)24(16-56)81-48(44(76)77)12-20(60)32(52-28(65)8-4)39(85-48)35(68)23(15-55)80-46(42(72)73)10-18(58)30(50-26(63)6-2)37(83-46)33(66)21(61)13-53/h17-24,29-40,53-61,66-69,78H,5-16H2,1-4H3,(H,49,62)(H,50,63)(H,51,64)(H,52,65)(H,70,71)(H,72,73)(H,74,75)(H,76,77)/t17-,18-,19-,20-,21+,22+,23+,24+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,45+,46+,47+,48+/m0/s1
Topological polar surface area: 613.0
XLogP: -9.0
The molecule is a long-chain (3S)-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxypalmitic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an 11,12-saturated fatty acyl-CoA and a long-chain (3S)-hydroxy fatty acyl-CoA. It derives from a palmitoyl-CoA and a (S)-3-hydroxypalmitic acid. It is a conjugate acid of a (S)-3-hydroxypalmitoyl-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] (3S)-3-hydroxyhexadecanethioate
SMILES: CCCCCCCCCCCCC[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@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/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26+,30+,31+,32-,36+/m0/s1
Topological polar surface area: 409.0
XLogP: 0.3