introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a limonoid that is gedunin in which the acetoxy group at position 7 is replaced by a benzoyloxy group. Isolated from Azadirachta indica, it exhibits cytotoxic activity against HL60 leukemia cells. It has a role as an antineoplastic agent and a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, an epoxide, a member of furans, a pentacyclic triterpenoid, a limonoid and a benzoate ester. It derives from a gedunin.
IUPAC name: [(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] benzoate
SMILES: CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](OC(=O)c3ccccc3)C[C@@H]12
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][O][C][=Branch1][C][=O][C@H1][O][C@][Ring1][Ring1][Ring1][=C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring2][#Branch1][Ring2][Ring1][P]
InChI: InChI=1S/C33H36O7/c1-29(2)22-17-24(38-27(35)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)39-28(36)26-33(31,32)40-26/h6-10,12-14,16,18,21-22,24-26H,11,15,17H2,1-5H3/t21-,22+,24-,25+,26-,30-,31+,32+,33-/m1/s1
Topological polar surface area: 95.3
XLogP: 5.9
The molecule is dianion of N-phosphocreatine arising from deprotonation of the phospho and carboxy groups and protonation of the guanidino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-phosphocreatine.
IUPAC name: 2-[[amino-(phosphonatoamino)methylidene]-methylazaniumyl]acetate
SMILES: CN(CC(=O)[O-])C(=N)[N-]P(=O)(O)O
SELFIES: [C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=N][N-1][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H5,5,6,8,9,10,11,12)/p-2
Topological polar surface area: 144.0
XLogP: -2.4
The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Val-Gly. It has a role as a metabolite. It is a tautomer of a Val-Gly.
IUPAC name: 2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate
SMILES: CC(C)[C@H](N)C(O)=NCC(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1
Topological polar surface area: 96.9
XLogP: -2.0
The molecule is a dipeptide formed from two L-leucine residues. It has a role as a human metabolite and a Mycoplasma genitalium metabolite. It derives from a L-leucine.
IUPAC name: (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CC(C)C)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][O]
InChI: InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1
Topological polar surface area: 92.4
XLogP: -1.5
The molecule is a phosphatidylcholine 36:0 where the acyl substituents at positions 1 and 2 are icosanoyl and palmitoyl respectively. It is a phosphatidylcholine 36:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from a 1-icosanoyl-sn-glycero-3-phosphocholine and an icosanoic acid.
IUPAC name: [(2R)-2-hexadecanoyloxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
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][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 15.6
The molecule is a N-octadecenolsphingosine-1-phosphocholine in which the acyl group specified is 9Z-octadecenoyl. It has a role as a mouse metabolite. It derives from an oleic acid.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC
SELFIES: [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][C][C][C]
InChI: InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,34-32+/t39-,40+/m0/s1
Topological polar surface area: 108.0
XLogP: 12.4
The molecule is trianion of 5-methyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5-methyl-5,6,7,8-tetrahydromethanopterin.
IUPAC name: (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypentanedioate
SMILES: C[C@@H]1Nc2[nH]c(=N)nc([O-])c2N(C)[C@H]1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)(O)O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1
SELFIES: [C][C@@H1][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O-1][C][=Ring1][Branch2][N][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][C][N][C][=C][C][=C][Branch2][Branch1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][O][C@H1][Branch2][Ring1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][=C][Ring2][Ring2][Branch1]
InChI: InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,34,35,36,45)/p-3/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1
Topological polar surface area: 353.0
XLogP: -2.1
The molecule is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetracyclic triterpenoid and a tertiary alcohol.
IUPAC name: (5R,8R,9R,10R,13R,14R,17S)-17-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C=C(C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
SELFIES: [C][=C][Branch1][N][C][/C][=C][/C][Branch1][C][C][Branch1][C][C][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C30H48O2/c1-20(10-9-16-26(2,3)32)21-13-18-29(7)22(21)11-12-24-28(6)17-15-25(31)27(4,5)23(28)14-19-30(24,29)8/h9,16,21-24,32H,1,10-15,17-19H2,2-8H3/b16-9+/t21-,22-,23+,24-,28+,29-,30-/m1/s1
Topological polar surface area: 37.3
XLogP: 8.1
The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-octadecenyl and hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31-/t38-/m1/s1
Topological polar surface area: 117.0
XLogP: 11.9
The molecule is a tertiary amine oxide resulting from the formal oxidation of the amino group of dodecyldimethylamine. It has a role as a plant metabolite and a detergent. It derives from a hydride of a dodecane.
IUPAC name: N,N-dimethyldodecan-1-amine oxide
SMILES: CCCCCCCCCCCC[N+](C)(C)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][O-1]
InChI: InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3
Topological polar surface area: 18.1
XLogP: 5.3
The molecule is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a member of pyridines, a sesquiterpenoid and an acetate ester.
IUPAC name: [(1S,2S,5S,6R,7R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate
SMILES: CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)CC)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(C)=O
SELFIES: [C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch2][Ring2][P][C][C@H1][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@@][Branch1][C][C][O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=Ring1][=N][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][Ring2][Ring1][Ring1][C@][Ring2][Ring1][P][Branch1][C][C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C33H41NO10/c1-7-25(36)42-23-11-12-31(4)22(32(23,5)17-40-18(3)35)15-24(43-26(37)8-2)33(6)29(31)28(38)27-21(44-33)14-20(41-30(27)39)19-10-9-13-34-16-19/h9-10,13-14,16,22-24,28-29,38H,7-8,11-12,15,17H2,1-6H3/t22-,23+,24+,28+,29-,31+,32+,33-/m1/s1
Topological polar surface area: 148.0
XLogP: 3.4
The molecule is a perfluoroalkanesulfonic acid that is octane-1-sulfonic acid in which all seventeen of the hydrogens that are attached to carbons hvae been replaced by fluorines. It has a role as an antilipemic drug and a persistent organic pollutant. It derives from an octane-1-sulfonic acid.
IUPAC name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)
Topological polar surface area: 62.8
XLogP: 5.0
The molecule is a tellurium oxoacid that is telluronic acid in which the hydrogen atom attached to tellurium is substituted by a methyl group. It is a tellurium oxoacid and a one-carbon compound. It is a conjugate acid of a methanetelluronate(1-).
IUPAC name: methanetelluronic acid
SMILES: C[Te](=O)(=O)O
SELFIES: [C][Te][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/CH4O3Te/c1-5(2,3)4/h1H3,(H,2,3,4)
Topological polar surface area: 54.4
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)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@@H1][Branch1][C][O][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][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/C44H80NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-33-41(46)34-32-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)35-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26,28,30,33,41-42,46H,6-13,15,17-19,21,23-25,27,29,31-32,34-40H2,1-5H3/b16-14-,22-20-,28-26-,33-30+/t41-,42-/m1/s1
Topological polar surface area: 131.0
XLogP: 11.6
The molecule is a sesquiterpenoid that is (1E,4E,8E)-alpha-humulene which is substituted by a hydroxy group at the carbon atom attached to two double bonds (position 8). It is a sesquiterpenoid and a secondary alcohol. It derives from a hydride of a humulane.
IUPAC name: (2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-ol
SMILES: C/C1=C\CC(C)(C)/C=C/C(O)/C(C)=C/CC1
SELFIES: [C][/C][=C][\C][C][Branch1][C][C][Branch1][C][C][/C][=C][/C][Branch1][C][O][/C][Branch1][C][C][=C][/C][C][Ring1][#C]
InChI: InChI=1S/C15H24O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+
Topological polar surface area: 20.2
XLogP: 3.4
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin D3.
IUPAC name: (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-3-oxocyclopentyl]hept-5-enoate
SMILES: CC/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C@H1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1
Topological polar surface area: 97.7
XLogP: 2.7
The molecule is a diterpenoid that is cyclodeca-1,6-diene substituted by a methyl group at position 8, a methylidene group at position 4 and a 2-methyl-4-oxohept-2-en-6-yl group at position 1. It has been isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid and an enone.
IUPAC name: 2-methyl-6-[(1R,2E)-8-methyl-4-methylidenecyclodeca-2,7-dien-1-yl]hept-2-en-4-one
SMILES: C=C1/C=C/[C@@H](C(C)CC(=O)C=C(C)C)CCC(C)=CCC1
SELFIES: [C][=C][/C][=C][/C@@H1][Branch1][S][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][C][C][Branch1][C][C][=C][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H30O/c1-15(2)13-20(21)14-18(5)19-11-9-16(3)7-6-8-17(4)10-12-19/h8-9,11,13,18-19H,3,6-7,10,12,14H2,1-2,4-5H3/b11-9+,17-8?/t18?,19-/m1/s1
Topological polar surface area: 17.1
XLogP: 5.3
The molecule is a 1,2-diacyl-sn-glycerol where alpha-linolenoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1-alpha-linolenoyl-2-oleoylglycerol and a 1,2-diacyl-sn-glycerol. It is an enantiomer of a 2-oleoyl-3-alpha-linolenoyl-sn-glycerol.
IUPAC name: [(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)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][Branch1][Ring1][C][O][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/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,37,40H,3-4,6,8-10,12,14-16,21-36H2,1-2H3/b7-5-,13-11-,19-17-,20-18-/t37-/m0/s1
Topological polar surface area: 72.8
XLogP: 13.0
The molecule is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 2-O-senecioyl-alpha-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
IUPAC name: [(2R,3R,4R,5R,6S)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate
SMILES: CC(C)=CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)O[C@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][C][C@@H1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring2][Ring1][C][O][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-22(31)21(30)23(34-25(24)32)17-12-5-4-6-14(26)18(12)20(29)19-13(17)8-11(3)9-15(19)27/h4-9,17,21-27,30-32H,1-3H3/t17-,21-,22-,23+,24-,25-/m1/s1
Topological polar surface area: 154.0
XLogP: 2.7
The molecule is a diester that is crocetin in which both of the carboxy groups have been converted to their gentiobiosyl esters. It is one of the water-soluble yellow-red pigments of saffron and is used as a spice for flavouring and colouring food. Note that in India, the term 'Crocin' is also used by GlaxoSmithKline as a brand-name for paracetamol. It has a role as an antioxidant, a food colouring, a plant metabolite and a histological dye. It is a diester, a disaccharide derivative and a diterpenoid. It derives from a beta-D-gentiobiosyl crocetin and a gentiobiose.
IUPAC name: bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
SMILES: CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch2][Branch1][Branch1][/C][=C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][O][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@H1][Ring2][Ring1][Branch1][O][=C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][/C][C][=Branch1][C][=O][O][C@@H1][O][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@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1
Topological polar surface area: 391.0
XLogP: -2.5
The molecule is a 3beta-sterol that is 5alpha-androstane which contains a double bond between positions 7 and 8, in which the hydrogens at the 3beta, 5alpha and 6beta positions are substituted by hydroxy groups, and in which the hydrogen at the 17beta position is substituted by a (2S,3E,6xi)-6,7-dimethyloct-3-en-2-yl group. The polyhydroxylated C29 sterol was isolated from an endophytic fungus, Chaetomium globosum ZY-22; the stereochemistry at position 25 was not determined. It has a role as a Chaetomium metabolite. It is a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and a 3beta-sterol.
IUPAC name: (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-6,7-dimethyloct-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILES: CC(C)C(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C@@H1][Branch1][C][O][C@@][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C29H48O3/c1-18(2)19(3)8-7-9-20(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,9,16,18-21,23-26,30-32H,8,10-15,17H2,1-6H3/b9-7+/t19?,20-,21+,23-,24+,25+,26-,27-,28-,29+/m1/s1
Topological polar surface area: 60.7
XLogP: 6.1
The molecule is an epoxy(hydroxy)icosatrienoic acid that is (5Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 8-9 and the hydroxy substituent located at position 20. It is an omega-hydroxy fatty acid and an epoxy(hydroxy)icosatrienoic acid. It derives from an arachidonic acid. It is a conjugate acid of an 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoate.
IUPAC name: (Z)-7-[3-[(2Z,5Z)-11-hydroxyundeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid
SMILES: O=C(O)CCC/C=C\CC1OC1C/C=C\C/C=C\CCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][C][C][C][C][O]
InChI: InChI=1S/C20H32O4/c21-17-13-9-5-3-1-2-4-6-10-14-18-19(24-18)15-11-7-8-12-16-20(22)23/h1-2,6-7,10-11,18-19,21H,3-5,8-9,12-17H2,(H,22,23)/b2-1-,10-6-,11-7-
Topological polar surface area: 70.1
XLogP: 3.8
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 4-phosphate. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a D-erythrulose 4-phosphate.
IUPAC name: [(2R)-2,4-dihydroxy-3-oxobutyl] phosphate
SMILES: O=C(CO)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/p-2/t4-/m1/s1
Topological polar surface area: 130.0
XLogP: -3.3
The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and p-tolyl groups, respectively. A cyclooxygenase-2 inhibitor, it is used in the treatment of arthritis. It has a role as a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a sulfonamide, a member of pyrazoles and an organofluorine compound.
IUPAC name: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
Topological polar surface area: 86.4
XLogP: 3.4