introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, 1-benzyl-D-histidyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the diacetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent and a gonadotropin releasing hormone agonist.
IUPAC name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-(1-benzylimidazol-4-yl)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILES: CCN=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](Cc1cn(Cc2ccccc2)cn1)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CO)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCC(O)=N1
SELFIES: [C][C][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][Branch1][C][O][=N][Ring1][=Branch1]
InChI: InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/t47-,48-,49-,50-,51-,52-,53+,54-,55-/m0/s1
Topological polar surface area: 449.0
XLogP: 0.7
The molecule is an dialkyl phosphate resulting from the formal condensation of the acidic hydroxy group of dimethyl hydrogen phosphate with the alcoholic hydroxy group of 1,2-dibromo-2,2-dichloroethanol. An organophosphate insecticide, it is no longer approved for use within the European Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an antibacterial agent and an antifungal agent. It is a dialkyl phosphate, an organophosphate insecticide, an organochlorine compound and an organobromine compound.
IUPAC name: (1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate
SMILES: COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
SELFIES: [C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][Branch1][C][Br][C][Branch1][C][Cl][Branch1][C][Cl][Br]
InChI: InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3
Topological polar surface area: 44.8
XLogP: 2.5
The molecule is a dimethoxyflavone that is quercetin in which the hydroxy groups at positions 7 and 4' are replaced by methoxy groups. Isolated from Cyperus teneriffae, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a trihydroxyflavone, a member of flavonols and a dimethoxyflavone. It derives from a quercetin.
IUPAC name: 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one
SMILES: COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)c(O)c3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][Ring1][P][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3
Topological polar surface area: 105.0
XLogP: 2.2
The molecule is a tripeptide composed of two L-leucine units joined to L-aspartic acid by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-aspartic acid.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CC(C)C)C(O)=N[C@@H](CC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H29N3O6/c1-8(2)5-10(17)14(22)18-11(6-9(3)4)15(23)19-12(16(24)25)7-13(20)21/h8-12H,5-7,17H2,1-4H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t10-,11-,12-/m0/s1
Topological polar surface area: 159.0
XLogP: -3.1
The molecule is a sulfonamide incorporating a guanidine moiety used to block the synthesis of folic acid; mostly used in veterinary medicine It has a role as an antiinfective agent.
IUPAC name: 2-(4-aminophenyl)sulfonylguanidine
SMILES: N=C(N)NS(=O)(=O)c1ccc(N)cc1
SELFIES: [N][=C][Branch1][C][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)
Topological polar surface area: 133.0
XLogP: -0.7
The molecule is a dicarboxylic acid that is hexanoic acid substituted by a carboxymethoxy group at position 6. It has a role as a human urinary metabolite. It is a dicarboxylic acid and an ether.
IUPAC name: 6-(carboxymethoxy)hexanoic acid
SMILES: O=C(O)CCCCCOCC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H14O5/c9-7(10)4-2-1-3-5-13-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
Topological polar surface area: 83.8
XLogP: 0.2
The molecule is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-(isovaleroyl)threonylleucinyl group. It is a proteasome inhibitor isolated from Saccharothrix. It has a role as a proteasome inhibitor, an antineoplastic agent, an antimicrobial agent and a bacterial metabolite. It is a primary alcohol, a secondary alcohol, a ketone, an epoxide and a monocarboxylic acid amide.
IUPAC name: N-[(2S,3R)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-3-methylbutanamide
SMILES: CC(C)CC(O)=N[C@H](C(O)=NC(CC(C)C)C(=O)C1(CO)CO1)[C@@H](C)O
SELFIES: [C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][N][C][Branch1][C][O][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][O][Ring1][Branch1][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C18H32N2O6/c1-10(2)6-13(16(24)18(8-21)9-26-18)19-17(25)15(12(5)22)20-14(23)7-11(3)4/h10-13,15,21-22H,6-9H2,1-5H3,(H,19,25)(H,20,23)/t12-,13?,15+,18?/m1/s1
Topological polar surface area: 128.0
XLogP: 0.2
The molecule is a 13 amino acid oligopeptide which is the ligand for the apelin receptor (also known as the APJ receptor). It exhibits hypotensive and neuroprotective effects, and may be a potential prognostic biomarker for acute ischemic stroke and multiple sclerosis. It has a role as an antihypertensive agent, a biomarker, an autophagy inhibitor, a neuroprotective agent and a human metabolite. It is a conjugate base of an apelin-13(3+).
IUPAC name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILES: CSCC[C@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](CO)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CCC(=N)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch2][#Branch2][Ring2][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
Topological polar surface area: 658.0
XLogP: -7.1
The molecule is an organic sodium salt resulting from the replacement of two protons from etidronic acid (one from from each of the phosphonic acid groups) by sodium ions. It has a role as a bone density conservation agent, an antineoplastic agent and a chelator. It contains an etidronic acid(2-).
IUPAC name: disodium;hydroxy-[1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate
SMILES: CC(O)(P(=O)([O-])[O-])P(=O)(O)O.[Na+].[Na+]
SELFIES: [C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O-1][O-1][P][=Branch1][C][=O][Branch1][C][O][O].[Na+1].[Na+1]
InChI: InChI=1S/C2H8O7P2.2Na/c1-2(3,10(4,5)6)11(7,8)9;;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2
Topological polar surface area: 141.0
The molecule is a UDP-sugar having 6-sulfoquinovose as the sugar component. It is an UDP-sugar and a carbohydrate sulfonate. It derives from a quinovose. It is a conjugate acid of an UDP-6-sulfoquinovose(3-).
IUPAC name: [(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILES: O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=N][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
Topological polar surface area: 334.0
XLogP: -7.6
The molecule is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid substituted by a 2-(4-hydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a monohydroxybenzoic acid, a member of phenols and an aromatic ketone.
IUPAC name: 2-hydroxy-6-[2-(4-hydroxyphenyl)-2-oxoethyl]benzoic acid
SMILES: O=C(Cc1cccc(O)c1C(=O)O)c1ccc(O)cc1
SELFIES: [O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H12O5/c16-11-6-4-9(5-7-11)13(18)8-10-2-1-3-12(17)14(10)15(19)20/h1-7,16-17H,8H2,(H,19,20)
Topological polar surface area: 94.8
XLogP: 2.6
The molecule is a monocarboxylic acid anion that is the conjugate base of protoviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It is a conjugate base of a protoviolaceinic acid.
IUPAC name: 3-[5-carboxy-4-(1H-indol-3-yl)-1H-pyrrol-2-yl]-1H-indol-5-olate
SMILES: O=C(O)c1[nH]c(-c2c[nH]c3ccc([O-])cc23)cc1-c1c[nH]c2ccccc12
SELFIES: [O][=C][Branch1][C][O][C][NH1][C][Branch1][P][C][=C][NH1][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch2][Ring1][#Branch1][=C][C][=Ring1][#C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C21H15N3O3/c25-11-5-6-18-13(7-11)16(10-23-18)19-8-14(20(24-19)21(26)27)15-9-22-17-4-2-1-3-12(15)17/h1-10,22-25H,(H,26,27)/p-1
Topological polar surface area: 108.0
XLogP: 4.4
The molecule is the conjugate base of 4-hydroxy-1-pyrroline-2-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-1-pyrroline-2-carboxylic acid.
IUPAC name: 3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylate
SMILES: O=C([O-])C1=NCC(O)C1
SELFIES: [O][=C][Branch1][C][O-1][C][=N][C][C][Branch1][C][O][C][Ring1][=Branch1]
InChI: InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1
Topological polar surface area: 72.7
XLogP: -0.7
The molecule is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional palmitoleoyl group. It is a conjugate acid of a (KDO)2-(palmitoleoyl)-lipid IVA(6-).
IUPAC name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch1][Branch2][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Ring2][=N][O][O][C@H1][Branch2][Branch1][#C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][#C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][=C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring2][#Branch1][O][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1
Topological polar surface area: 632.0
XLogP: 17.1
The molecule is a fatty amide of stearic acid. It has a role as a metabolite. It derives from an octadecanoic acid.
IUPAC name: octadecanamide
SMILES: CCCCCCCCCCCCCCCCCC(=N)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)
Topological polar surface area: 43.1
XLogP: 6.8
The molecule is a monocarboxylic acid that is propionic acid which is substituted at position 2 by a 4-methylcyclohex-3-en-1-yl group (the R,R stereoisomer). A secondary metabolite with antifungal activity obtained from the endophytic fungus Pestalotiopsis foedan, obtained from the branch of the upriver orange mangrove, Bruguiera sexangula. It has a role as an antifungal agent and a fungal metabolite. It is a monocarboxylic acid and a monoterpenoid.
IUPAC name: (2R)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanoic acid
SMILES: CC1=CC[C@H]([C@@H](C)C(=O)O)CC1
SELFIES: [C][C][=C][C][C@H1][Branch1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Ring1][O]
InChI: InChI=1S/C10H16O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3,8-9H,4-6H2,1-2H3,(H,11,12)/t8-,9+/m1/s1
Topological polar surface area: 37.3
XLogP: 2.2
The molecule is an amino disaccharide comprising N-acetyl-beta-D-glucosamine linked (1->3) to a beta-D-galactose residue. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9+,10-,11-,12+,13-,14+/m1/s1
Topological polar surface area: 198.0
XLogP: -4.2
The molecule is a cyclic tetrapyrrole anion obtained by deprotonation of the four carboxy groups of coproporphyrin III; major species at pH 7.3. It is a conjugate base of a coproporphyrin III.
IUPAC name: 3-[8,13,18-tris(2-carboxylatoethyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
SMILES: CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)C(CCC(=O)[O-])=C3C
SELFIES: [C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][C][=N][C][=Branch2][Branch1][Ring1][=C][C][NH1][C][Branch2][Ring1][=N][C][=C][NH1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][=Branch1][=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][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][Branch1][C]
InChI: InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4
Topological polar surface area: 218.0
XLogP: 5.2
The molecule is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy groups at positions 3', 5' and 6', hydroxy groups at positions 4 and 4'' and a benzyloxy group at position 2'. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a member of phenols, an acetate ester, a benzoate ester and a para-terphenyl. It derives from a hydride of a 1,4-diphenylbenzene.
IUPAC name: [2,4,5-triacetyloxy-3,6-bis(4-hydroxyphenyl)phenyl] benzoate
SMILES: CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)cc2)c(OC(=O)c2ccccc2)c(OC(C)=O)c1-c1ccc(O)cc1
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring2][Ring1][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C31H24O10/c1-17(32)38-27-25(20-9-13-23(35)14-10-20)29(40-19(3)34)30(41-31(37)22-7-5-4-6-8-22)26(28(27)39-18(2)33)21-11-15-24(36)16-12-21/h4-16,35-36H,1-3H3
Topological polar surface area: 146.0
XLogP: 5.1
The molecule is a branched amino pentasaccharide comprising an acetylated glucosamine residue, a glucose residue and three rhamnose residues, one of which is at the reducing end.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-6-methyloxan-3-yl]oxy-4,5-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]3[C@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]4O)O[C@@H](C)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H](C)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch1][#C][O][C@H1][C@H1][Branch2][Branch1][O][O][C@H1][C@H1][Branch2][Ring1][Ring2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][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][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring1][O]
InChI: InChI=1S/C32H55NO23/c1-7-14(37)21(44)26(55-29-13(33-10(4)36)19(42)17(40)11(5-34)51-29)31(49-7)56-27-25(54-30-22(45)20(43)18(41)12(6-35)52-30)16(39)9(3)50-32(27)53-24-15(38)8(2)48-28(47)23(24)46/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)/t7-,8-,9-,11+,12+,13+,14-,15-,16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-/m0/s1
Topological polar surface area: 375.0
XLogP: -7.5
The molecule is an N-acetyl-L-amino acid that is N-acetyl-L-histidine in which the hydrogen attached to position 1 on the imidazole ring has been replaced by a methyl group. It has a role as a human blood serum metabolite. It is a L-histidine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-1-methyl-L-histidinate.
IUPAC name: (2S)-2-acetamido-3-(1-methylimidazol-4-yl)propanoic acid
SMILES: CC(O)=N[C@@H](Cc1cn(C)cn1)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][N][C][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H13N3O3/c1-6(13)11-8(9(14)15)3-7-4-12(2)5-10-7/h4-5,8H,3H2,1-2H3,(H,11,13)(H,14,15)/t8-/m0/s1
Topological polar surface area: 84.2
XLogP: -0.7