introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic disulfide in which the disulfide bond links two units of captopril. It is a secondary metabolite of captopril. It has a role as a metabolite. It derives from a captopril.
IUPAC name: (2S)-1-[(2S)-3-[[3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILES: CC(CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C][Branch2][Ring1][=Branch2][C][S][S][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14H,3-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,12?,13+,14+/m1/s1
Topological polar surface area: 166.0
XLogP: 1.1
The molecule is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has a role as a neuroprotective agent and a pro-angiogenic agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a tetracyclic triterpenoid, a ginsenoside and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
IUPAC name: (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@][Branch1][C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][S][C]
InChI: InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1
Topological polar surface area: 239.0
XLogP: 2.7
The molecule is a member of the class of acetamides resulting from the formal condensation of the amino group of 1-phenylethylamine with 1 mol eq. of acetic acid. It is a member of acetamides and a secondary carboxamide. It derives from a 1-phenylethylamine.
IUPAC name: N-(1-phenylethyl)acetamide
SMILES: CC(O)=NC(C)c1ccccc1
SELFIES: [C][C][Branch1][C][O][=N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H13NO/c1-8(11-9(2)12)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,11,12)
Topological polar surface area: 29.1
XLogP: 1.4
The molecule is that one of the three tautomers of arsole that has the double bonds at positions 1 and 4. It is a tautomer of a 2H-arsole and a 1H-arsole.
IUPAC name: 3H-arsole
SMILES: C1=C[As]=CC1
SELFIES: [C][=C][As][=C][C][Ring1][Branch1]
InChI: InChI=1S/C4H5As/c1-2-4-5-3-1/h1,3-4H,2H2
Topological polar surface area: 0.0
The molecule is a naphthoic acid carrying a carboxy group at position 1. It has a role as a fungal xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a conjugate acid of a 1-naphthoate.
IUPAC name: naphthalene-1-carboxylic acid
SMILES: O=C(O)c1cccc2ccccc12
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)
Topological polar surface area: 37.3
XLogP: 3.1
The molecule is a retinoid anion that is the conjugate base of all-trans-4,18-dihydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4,18-dihydroxyretinoic acid.
IUPAC name: (2E,4E,6E,8E)-9-[3-hydroxy-2-(hydroxymethyl)-6,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILES: CC(/C=C/C1=C(CO)C(O)CCC1(C)C)=C\C=C\C(C)=C\C(=O)[O-]
SELFIES: [C][C][Branch2][Ring1][=Branch1][/C][=C][/C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][C][C][Ring1][=Branch2][Branch1][C][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H28O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(13-21)18(22)10-11-20(17,3)4/h5-9,12,18,21-22H,10-11,13H2,1-4H3,(H,23,24)/p-1/b7-5+,9-8+,14-6+,15-12+
Topological polar surface area: 80.6
XLogP: 4.4
The molecule is the organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of dantrolene. It is a conjugate base of a dantrolene.
IUPAC name: 3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-oxo-4H-imidazol-5-olate
SMILES: O=C1N=C([O-])CN1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][N][Ring1][=Branch1][N][=C][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][=C]
InChI: InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/p-1
Topological polar surface area: 127.0
XLogP: 2.7
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1-(N,N-dimethylglycyl)piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is a CDKL5 and CDK16 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-thiazoles, a N-acylpiperidine, an organic sulfide, a tertiary amino compound, a secondary carboxamide and a member of 1,3-oxazoles.
IUPAC name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-(dimethylamino)acetyl]piperidine-4-carboxamide
SMILES: CN(C)CC(=O)N1CCC(C(O)=Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
SELFIES: [C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring1][C][Branch1][C][O][=N][C][=N][C][=C][Branch2][Ring1][Ring2][S][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][S][Ring1][S][C][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C21H31N5O3S2/c1-21(2,3)15-10-22-16(29-15)13-30-18-11-23-20(31-18)24-19(28)14-6-8-26(9-7-14)17(27)12-25(4)5/h10-11,14H,6-9,12-13H2,1-5H3,(H,23,24,28)
Topological polar surface area: 145.0
XLogP: 3.0
The molecule is a carbocyclic fatty acid that is hexanoic acid substituted at position 6 by a 3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl group. It is a carbocyclic fatty acid, a monounsaturated fatty acid, an oxo fatty acid and a member of cyclopentanones. It derives from a hexanoic acid. It is a conjugate acid of a (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoate.
IUPAC name: 6-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoic acid
SMILES: CC/C=C\C[C@H]1C(=O)CC[C@H]1CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H26O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,13-14H,2,4,6-12H2,1H3,(H,18,19)/b5-3-/t13-,14-/m1/s1
Topological polar surface area: 54.4
XLogP: 3.6
The molecule is an macrolide antibiotic isolated from the pathogenic plant fungus Rhizopus microsporus. It also exhibits antitumour and antimitotic activity. It has a role as an antineoplastic agent, a metabolite and an antimitotic. It is a macrolide antibiotic, an epoxide and a member of 1,3-oxazoles.
IUPAC name: (1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione
SMILES: CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2/C=C/[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1
SELFIES: [C][O][C@@H1][Branch2][Ring1][#Branch1][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][O][C][Branch1][C][C][=N][Ring1][=Branch1][C@@H1][Branch1][C][C][C@@H1][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][O][C@@H1][Ring1][Ring2][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C@H1][Branch1][=Branch2][C][C][=Branch1][C][=O][O][Ring1][#Branch1][C][C@@H1][O][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22+,24+,26-,27+,28+,29+,30-,32+,33-,35-/m1/s1
Topological polar surface area: 133.0
XLogP: 5.5
The molecule is a dipeptide composed of glycine and 5-oxo-L-proline joined by a peptide linkage. It derives from a glycine and a 5-oxo-L-proline.
IUPAC name: 2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetic acid
SMILES: O=C(O)CN=C(O)[C@@H]1CCC(O)=N1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][C][C][C][Branch1][C][O][=N][Ring1][=Branch1]
InChI: InChI=1S/C7H10N2O4/c10-5-2-1-4(9-5)7(13)8-3-6(11)12/h4H,1-3H2,(H,8,13)(H,9,10)(H,11,12)/t4-/m0/s1
Topological polar surface area: 95.5
XLogP: -1.4
The molecule is a carboxylic acid, an acetate ester, an organic heterotetracyclic compound and a member of rifamycins. It is a conjugate acid of a rifamycin B(2-).
IUPAC name: 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid
SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)O)c4c3C2=O)N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
SELFIES: [C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring1][Branch2][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][Ring1][N][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][N][=C][Branch1][C][O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][Ring1][C]
InChI: InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1
Topological polar surface area: 228.0
XLogP: 4.8
The molecule is an ammonium ion derivative resulting from the protonation of the tertiary amino group of hoerhammericine. The major species at pH 7.3. Note that the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19 hydroxy group on CHEBI:144372 (the same enzyme produces the two). It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a hoerhammericine.
IUPAC name: methyl (1R,12S,13R,15S,20R)-12-[(1R)-1-hydroxyethyl]-14-oxa-8-aza-17-azoniahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILES: COC(=O)C1=C2[NH2+]c3ccccc3[C@@]23CCN2C[C@@H]4O[C@@H]4[C@@]([C@@H](C)O)(C1)[C@H]23
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C][C][N][C][C@@H1][O][C@@H1][Ring1][Ring1][C@@][Branch1][=Branch1][C@@H1][Branch1][C][C][O][Branch1][Branch1][C][Ring2][Ring1][=Branch1][C@H1][Ring1][O][Ring1][=C]
InChI: InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/p+1/t11-,15+,17+,19-,20+,21+/m1/s1
Topological polar surface area: 75.5
XLogP: 1.4
The molecule is the (-)-(7S,8S)-stereoisomer of guaiacylglycerol. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite.
IUPAC name: (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol
SMILES: COc1cc([C@H](O)[C@@H](O)CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][=C][C][=C][Ring1][N][O]
InChI: InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10-/m0/s1
Topological polar surface area: 90.2
XLogP: -0.6
The molecule is a retinoid that consists of all-trans-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring. It has a role as a human metabolite. It is a retinoid and a secondary allylic alcohol. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-hydroxyretinoate.
IUPAC name: (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1O
SELFIES: [C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+
Topological polar surface area: 57.5
XLogP: 4.5
The molecule is a fatty amide obtained by formal condensation of the carboxy group of octadec-9-enoic acid with the amino group of 2-aminopropan-1-ol. It derives from an octadec-9-enoic acid.
IUPAC name: N-(1-hydroxypropan-2-yl)octadec-9-enamide
SMILES: CCCCCCCCC=CCCCCCCCC(O)=NC(C)CO
SELFIES: [C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][Branch1][C][C][C][O]
InChI: InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-20(2)19-23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)
Topological polar surface area: 49.3
XLogP: 6.8
The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2, 4, 2' and 4', a methoxy group at position 6' and a 5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl group at position 3 respectively. It has a role as a plant metabolite. It is a member of chalcones, a member of resorcinols and a monomethoxybenzene. It derives from a trans-chalcone.
IUPAC name: (E)-1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILES: C=C(C)C(CCC(C)(C)O)Cc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2O)c1O
SELFIES: [C][=C][Branch1][C][C][C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][=C][Branch1][C][O][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C26H32O7/c1-15(2)17(10-11-26(3,4)32)12-19-22(30)14-23(33-5)24(25(19)31)20(28)9-7-16-6-8-18(27)13-21(16)29/h6-9,13-14,17,27,29-32H,1,10-12H2,2-5H3/b9-7+
Topological polar surface area: 127.0
XLogP: 5.2
The molecule is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisoheptadecanoic acid It is a 3-hydroxy fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 3-hydroxyisoheptadecanoyl-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] 3-hydroxy-15-methylhexadecanethioate
SMILES: CC(C)CCCCCCCCCCCC(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][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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/C38H68N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-27,31-33,37,46,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t26?,27-,31-,32-,33+,37-/m1/s1
Topological polar surface area: 409.0
XLogP: 0.6
The molecule is a trisaccharide consisting that is beta-lactose in which the hydroxy group at the 3' position has been converted into the corresponding alpha-L-fucopyranosyl derivative. It derives from a beta-lactose and an alpha-L-fucose.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[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@H](O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][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@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O15/c1-4-7(21)9(23)12(26)17(29-4)33-15-8(22)5(2-19)31-18(13(15)27)32-14-6(3-20)30-16(28)11(25)10(14)24/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14+,15-,16+,17-,18-/m0/s1
Topological polar surface area: 248.0
XLogP: -5.8
The molecule is a fatty acid ester obtained by condensation of the carboxy group of pentadecanoic acid with the hydroxy group of methanol. It has a role as a plant metabolite and a bacterial metabolite. It derives from a pentadecanoic acid.
IUPAC name: methyl pentadecanoate
SMILES: CCCCCCCCCCCCCCC(=O)OC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3
Topological polar surface area: 26.3
XLogP: 7.4
The molecule is a polyunsaturated fatty acid that is hexadecanoic acid with unsaturation at positions 4, 7, 10 and 13. It is found in Daphnia galeata. It has a role as a Daphnia galeata metabolite. It is a polyunsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
IUPAC name: (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10,12-13H,2,5,8,11,14-15H2,1H3,(H,17,18)/b4-3-,7-6-,10-9-,13-12-
Topological polar surface area: 37.3
XLogP: 4.3
The molecule is a 2-oxo monocarboxylic acid. It derives from a pent-4-enoic acid. It is a conjugate acid of a 2-oxopent-4-enoate. It is a tautomer of a 2-hydroxypenta-2,4-dienoic acid.
IUPAC name: 2-oxopent-4-enoic acid
SMILES: C=CCC(=O)C(=O)O
SELFIES: [C][=C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)
Topological polar surface area: 54.4
XLogP: 0.4
The molecule is an icosenoic acid having a trans- double bond at position 9. It is a conjugate acid of a gadelaidate.
IUPAC name: (E)-icos-9-enoic acid
SMILES: CCCCCCCCCC/C=C/CCCCCCCC(=O)O
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]
InChI: InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11+
Topological polar surface area: 37.3
XLogP: 7.6
The molecule is the methyl ester of indole-3-acetic acid. It has a role as an antineoplastic agent and a metabolite. It is a member of indoles and a methyl ester. It derives from an indole-3-acetic acid.
IUPAC name: methyl 2-(1H-indol-3-yl)acetate
SMILES: COC(=O)Cc1c[nH]c2ccccc12
SELFIES: [C][O][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
Topological polar surface area: 42.1
XLogP: 1.7
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#36 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#36 and a (3R,19R)-19-dihydroxyicosanoic acid. It is a conjugate acid of a bhas#36(1-).
IUPAC name: (3R,19R)-19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyicosanoic acid
SMILES: C[C@H](CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C26H50O7/c1-20(32-26-24(29)19-23(28)21(2)33-26)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(27)18-25(30)31/h20-24,26-29H,3-19H2,1-2H3,(H,30,31)/t20-,21+,22-,23-,24-,26-/m1/s1
Topological polar surface area: 116.0
XLogP: 6.1
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-heptadecenoic acid. It is a long-chain fatty acyl-CoA, a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-heptadecenoyl-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] (E)-heptadec-2-enethioate
SMILES: CCCCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=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/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h17-18,25-27,31-33,37,48-49H,4-16,19-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b18-17+/t27-,31-,32-,33+,37-/m1/s1
Topological polar surface area: 389.0
XLogP: 2.1
The molecule is a nitrile sulfide, a hydracid and a one-carbon compound. It is a conjugate acid of a thiofulminate. It is a tautomer of an isothiofulminic acid.
IUPAC name: methylidyne(sulfido)azanium
SMILES: C#[N+][S-]
SELFIES: [C][#N+1][S-1]
InChI: InChI=1S/CHNS/c1-2-3/h1H
Topological polar surface area: 5.4
XLogP: 0.6