introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is trianion of 2-(alpha-D-mannosyl)-3-phosphoglyceric acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-(alpha-D-mannosyl)-3-phosphoglyceric acid.
IUPAC name: 3-phosphonatooxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
SMILES: O=C([O-])C(COP(=O)([O-])[O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][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]
InChI: InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4?,5-,6+,7+,9-/m1/s1
Topological polar surface area: 212.0
XLogP: -3.7
The molecule is a member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 4, 5 and 6, and by a hydroxymethyl group at position 3 (the 4R,5S,6R-diastereomer). It has a role as a bacterial xenobiotic metabolite. It is a member of cyclohexenones, an enone and a tetrol. It derives from a valiolone.
IUPAC name: (4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one
SMILES: O=C1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][C][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,5-8,10-12H,2H2/t5-,6+,7+/m1/s1
Topological polar surface area: 98.0
XLogP: -2.5
The molecule is an indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A. It has a role as an anti-HIV agent, a plant metabolite and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is an indole alkaloid, an indole alkaloid fundamental parent and a harmala alkaloid.
IUPAC name: 1-methyl-9H-pyrido[3,4-b]indole
SMILES: Cc1nccc2c1[nH]c1ccccc12
SELFIES: [C][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
InChI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
Topological polar surface area: 28.7
XLogP: 3.6
The molecule is a linear amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[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@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)54-32(27)56-25-13(33-8(2)38)29(52-10(4-35)16(25)41)57-26-17(42)11(5-36)53-31(23(26)48)55-24-12(6-37)51-28(49)21(46)20(24)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,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: 416.0
XLogP: -9.0
The molecule is beta-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. It derives from a beta-ergocryptine. It derives from a hydride of an ergotaman.
IUPAC name: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-butan-2-yl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES: CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](N=C(O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
SELFIES: [C][C][C][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@][Branch1][C][O][O][C@][Branch2][Ring2][Ring1][N][=C][Branch1][C][O][C@@H1][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][=Branch1][Ring2][Ring1][=C]
InChI: InChI=1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/t18?,20-,22-,24-,25+,27+,31-,32+/m1/s1
Topological polar surface area: 118.0
XLogP: 3.1
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a tautomer of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
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][=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][C][C]
InChI: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,39H,3-16,18,20-38,42H2,1-2H3,(H,45,46)/b19-17-/t39-/m1/s1
Topological polar surface area: 134.0
XLogP: 11.5
The molecule is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 2-(2-carboxyethyl)-3,5-dimethylpyrrol-3-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has a role as a vascular endothelial growth factor receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of oxindoles, a member of pyrroles and a monocarboxylic acid. It derives from a 3-methyleneoxindole.
IUPAC name: 3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILES: Cc1[nH]c(C=C2C(O)=Nc3ccccc32)c(C)c1CCC(=O)O
SELFIES: [C][C][NH1][C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Branch1][C][C][C][=Ring1][P][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)
Topological polar surface area: 82.2
XLogP: 2.2
The molecule is a quinolizidine alkaloid that is lupanine bearing a hydroxy substituent at position 17. It is a quinolizidine alkaloid and a hemiaminal. It derives from a lupanine. It is a conjugate base of a 17-hydroxylupanine(1+).
IUPAC name: (1R,2R,9S,10S)-16-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
SMILES: O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3O
SELFIES: [O][=C][C][C][C][C@@H1][C@H1][C][C@@H1][Branch1][#Branch1][C][N][Ring1][#Branch2][Ring1][=Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][N][O]
InChI: InChI=1S/C15H24N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13,15,19H,1-9H2/t10-,11+,12-,13+,15?/m0/s1
Topological polar surface area: 43.8
XLogP: 1.1
The molecule is a homodetic cyclic peptide containing a 28-membered ring and consisting of 3-methyl-N-[(2E,4Z)-8-methylnona-2,4-dienoyl]-L-alpha-aspartyl, (2S)-2,3-diaminobutanoyl, D-valyl, L-lysyl, 3-hydroxy-L-alpha-aspartyl, L-alpha-aspartyl, glycyl, 3-methyl-D-alpha-aspartyl, L-valyl, and (4R)-methyl-L-proline joined in sequence and cyclised by condensation of the beta-amino group of the 2,3-diaminobutanoyl residue with the carboxy group of the 4-methylproline residue. It has a role as a bacterial metabolite, a member of calcium-dependent antibiotics and an antibacterial agent. It is a homodetic cyclic peptide and a lipopeptide.
IUPAC name: (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methylnona-2,4-dienoyl]amino]-4-oxobutanoic acid
SMILES: CC(C)CC/C=C\C=C\C(O)=N[C@H](C(O)=N[C@@H]1C(O)=N[C@H](C(C)C)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](C(O)C(=O)O)C(O)=N[C@@H](CC(=O)O)C(O)=NCC(O)=N[C@H](C(C)C(=O)O)C(O)=N[C@@H](C(C)C)C(=O)N2C[C@H](C)C[C@H]2C(O)=NC1C)C(C)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][/C][=C][\C][=C][\C][Branch1][C][O][=N][C@H1][Branch2][=Branch2][N][C][Branch1][C][O][=N][C@@H1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][Branch1][C][O][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C][Ring2][=Branch1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C56H88N12O20/c1-25(2)17-13-11-12-14-19-35(69)62-40(29(8)54(83)84)50(79)66-42-31(10)59-47(76)34-21-28(7)24-68(34)53(82)39(27(5)6)65-49(78)41(30(9)55(85)86)63-36(70)23-58-45(74)33(22-37(71)72)61-52(81)43(44(73)56(87)88)67-46(75)32(18-15-16-20-57)60-48(77)38(26(3)4)64-51(42)80/h11-12,14,19,25-34,38-44,73H,13,15-18,20-24,57H2,1-10H3,(H,58,74)(H,59,76)(H,60,77)(H,61,81)(H,62,69)(H,63,70)(H,64,80)(H,65,78)(H,66,79)(H,67,75)(H,71,72)(H,83,84)(H,85,86)(H,87,88)/b12-11-,19-14+/t28-,29?,30?,31?,32+,33+,34+,38-,39+,40+,41-,42+,43+,44?/m1/s1
Topological polar surface area: 507.0
XLogP: -2.5
The molecule is an organochlorine compound that consists of acetaldehyde where all the methyl hydrogens are replaced by chloro groups. It has a role as a mouse metabolite. It is an organochlorine compound and an aldehyde. It derives from an acetaldehyde.
IUPAC name: 2,2,2-trichloroacetaldehyde
SMILES: O=CC(Cl)(Cl)Cl
SELFIES: [O][=C][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
InChI: InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H
Topological polar surface area: 17.1
XLogP: 1.6
The molecule is an iron(III) hydroxamate in which desferrialbomycin delta2(3-) is complexed to iron(III). It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It contains a desferrialbomycin delta2(3-).
IUPAC name: (2R,3S)-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(2R,3R,4R,5R)-5-[(4E)-4-carbamoylimino-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid;iron
SMILES: CC(=O)N(O)CCC[C@H](N=C(O)[C@H](CCCN(O)C(C)=O)N=C(O)[C@@H](N)CCCN(O)C(C)=O)C(O)=N[C@@H](CO)C(O)=N[C@@H](C(=O)O)[C@H](O)[C@H]1S[C@@H](n2cc/c(=N\C(=N)O)n(C)c2=O)[C@H](O)[C@H]1O.[Fe]
SELFIES: [C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C@H1][Branch2][Ring2][#Branch2][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][C][N][Branch1][C][O][C][Branch1][C][C][=O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][N][Branch1][C][O][C][Branch1][C][C][=O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][S][C@@H1][Branch2][Ring1][Branch1][N][C][=C][/C][=Branch1][#Branch1][=N][\C][=Branch1][C][=N][O][N][Branch1][C][C][C][Ring1][O][=O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O].[Fe]
InChI: InChI=1S/C37H60N12O18S.Fe/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64;/h11,15,20-23,25-29,34,50,54-56,65-67H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62);/b43-24+;/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+;/m0./s1
Topological polar surface area: 487.0
The molecule is a tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Val by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor. It is an alpha-chloroketone, a tripeptide and a methyl ester. It derives from a succinic acid.
IUPAC name: methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILES: COC(=O)CCC(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=N[C@H](C(=O)CCl)C(C)C
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][Branch1][C][C][C]
InChI: InChI=1S/C22H35ClN4O7/c1-12(2)19(16(28)11-23)26-21(32)15-7-6-10-27(15)22(33)14(4)25-20(31)13(3)24-17(29)8-9-18(30)34-5/h12-15,19H,6-11H2,1-5H3,(H,24,29)(H,25,31)(H,26,32)/t13-,14-,15-,19-/m0/s1
Topological polar surface area: 151.0
XLogP: 0.1
The molecule is a glycosylmannose consisting of alpha-D-galactopyranose and alpha-D-mannopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-D-galactose and an alpha-D-mannose.
IUPAC name: (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][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][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10+,11+,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2
The molecule is a macrocyclic lactone that is rapamycin in which the hydroxy group attached to the cyclohexyl moiety has been converted into the corresponding 2-hydroxyethyl ether. It is an immunosuppressant and antineoplastic agent. It has a role as an antineoplastic agent, an immunosuppressive agent, a mTOR inhibitor and an anticoronaviral agent. It is a primary alcohol, a secondary alcohol, an ether, a cyclic ketone, a cyclic acetal and a macrolide lactam. It derives from a member of sirolimus.
IUPAC name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
SELFIES: [C][O][C@H1][C][C@@H1][C][C][C@@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][C][C@@H1][C][C][C@@H1][Branch1][Branch1][O][C][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][N][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][/C][=C][/C][=C][/C][=C][-/Ring2][Branch1][P][C]
InChI: InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
Topological polar surface area: 205.0
XLogP: 5.9
The molecule is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadec-9-enoyl It has a role as a Mycoplasma genitalium metabolite.
IUPAC name: [(2R)-3-[[3-[[(2R)-2,3-di(hexadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
SMILES: CCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC
SELFIES: [C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][=Branch1][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][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][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=C][C][C][C][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/C73H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-32,67-69,74H,5-24,33-66H2,1-4H3,(H,79,80)(H,81,82)/t67?,68-,69-/m1/s1
Topological polar surface area: 237.0
XLogP: 22.4
The molecule is an organic sodium salt. It has a role as a fluorochrome. It contains a pyranine(3-). It derives from a hydride of a pyrene.
IUPAC name: trisodium;8-hydroxypyrene-1,3,6-trisulfonate
SMILES: O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c4ccc1c2c34.[Na+].[Na+].[Na+]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][Branch1][C][O-1][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][C][Ring1][=Branch1].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3
Topological polar surface area: 217.0
The molecule is a fatty acid ethyl ester of nonanoic acid. It has a role as a metabolite. It derives from a nonanoic acid.
IUPAC name: ethyl nonanoate
SMILES: CCCCCCCCC(=O)OCC
SELFIES: [C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3
Topological polar surface area: 26.3
XLogP: 4.0
The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxyoctadecanoic acid. It has a role as a plant metabolite. It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-hydroxyoctadecanoyl-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] 12-hydroxyoctadecanethioate
SMILES: CCCCCCC(O)CCCCCCCCCCC(=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][Branch1][C][O][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/C39H70N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 409.0
XLogP: 0.9
The molecule is a polyprenol phosphate having ten prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E-isomer) It is a conjugate acid of a trans,polycis-decaprenyl phosphate(2-).
IUPAC name: [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] dihydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-
Topological polar surface area: 66.8
XLogP: 16.7
The molecule is a furanochrome in which the basic tricyclic skeleton is substituted at positions 4 and 9 with methoxy groups and at position 7 with a methyl group. A major constituent of the plant Ammi visnaga it is a herbal folk medicine used for various illnesses, its main effect being as a vasodilator. It has a role as a vasodilator agent, a bronchodilator agent, an anti-asthmatic agent and a cardiovascular drug. It is an organic heterotricyclic compound, an oxacycle and a furanochromone.
IUPAC name: 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one
SMILES: COc1c2occc2c(OC)c2c(=O)cc(C)oc12
SELFIES: [C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Ring1][P][=Ring1][Branch2]
InChI: InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
Topological polar surface area: 57.9
XLogP: 2.3
The molecule is a member of the class of pyrrolidin-2-ones in which the amide hydrogen of pyrrolidin-2-one has been replaced by a 3-acetamidopropyl group. It has a role as a human urinary metabolite. It is a member of acetamides and a member of pyrrolidin-2-ones.
IUPAC name: N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILES: CC(O)=NCCCN1CCCC1=O
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O]
InChI: InChI=1S/C9H16N2O2/c1-8(12)10-5-3-7-11-6-2-4-9(11)13/h2-7H2,1H3,(H,10,12)
Topological polar surface area: 49.4
XLogP: -0.5