introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is zwitterionic form of hypotaurine arising from migration of a proton from the sulfonate group to the amino group; major species at pH 7.3. It is a conjugate acid of a hypotaurine(1-). It is a tautomer of a hypotaurine.
IUPAC name: 2-azaniumylethanesulfinate
SMILES: NCCS(=O)O
SELFIES: [N][C][C][S][=Branch1][C][=O][O]
InChI: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
Topological polar surface area: 87.0
XLogP: -2.1
The molecule is octaanion of myo-inositol 1,3,4,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a myo-inositol 1,3,4,6-tetrakisphosphate.
IUPAC name: [(1S,3R,4R,6S)-2,5-dihydroxy-3,4,6-triphosphonatooxycyclohexyl] phosphate
SMILES: O=P([O-])([O-])O[C@@H]1C(O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C(O)[C@H]1OP(=O)([O-])[O-]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C@@H1][C][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch1][C][O][C@H1][Ring2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1?,2?,3-,4+,5-,6+
Topological polar surface area: 330.0
XLogP: -8.7
The molecule is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of trans-2-octadecenoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecenoyl-CoA(4-). It is a conjugate base of a trans-2-octadecenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-octadec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCC/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][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b19-18+/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 400.0
XLogP: 2.3
The molecule is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E)-5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N(5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group. It has a role as a siderophore. It is a homoallylic alcohol, a hydroxamic acid, a member of 2,5-diketopiperazines, a carboxylic ester, a primary alcohol and a primary amino compound. It is a conjugate acid of a desferricoprogen B(3-).
IUPAC name: [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-2-amino-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
SMILES: C/C(=C\C(=O)N(O)CCC[C@@H]1N=C(O)[C@H](CCCN(O)C(=O)/C=C(\C)CCOC(=O)[C@@H](N)CCCN(O)C(=O)/C=C(\C)CCO)N=C1O)CCO
SELFIES: [C][/C][=Branch2][=Branch1][O][=C][\C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch2][Ring2][#C][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][O][N][=C][Ring2][Ring2][Branch1][O][C][C][O]
InChI: InChI=1S/C33H54N6O12/c1-22(10-16-40)19-28(42)37(48)13-4-7-25(34)33(47)51-18-12-24(3)21-30(44)39(50)15-6-9-27-32(46)35-26(31(45)36-27)8-5-14-38(49)29(43)20-23(2)11-17-41/h19-21,25-27,40-41,48-50H,4-18,34H2,1-3H3,(H,35,46)(H,36,45)/b22-19+,23-20+,24-21+/t25-,26-,27-/m0/s1
Topological polar surface area: 273.0
XLogP: -0.4
The molecule is a hydracid. It is a conjugate acid of a cyanide. It is a tautomer of a hydrogen cyanide.
IUPAC name: methanidylidyneazanium
SMILES: [C]=N
SELFIES: [CH0][=N]
InChI: InChI=1S/CHN/c1-2/h2H
Topological polar surface area: 1.0
XLogP: 0.1
The molecule is isoquinoline in which the hydrogens at positions 6 and 8 are substituted by hydroxy groups, and those at positions 1 and 3 are substituted by methyl groups.
IUPAC name: 1,3-dimethylisoquinoline-6,8-diol
SMILES: Cc1cc2cc(O)cc(O)c2c(C)n1
SELFIES: [C][C][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][C][=N][Ring1][=N]
InChI: InChI=1S/C11H11NO2/c1-6-3-8-4-9(13)5-10(14)11(8)7(2)12-6/h3-5,13-14H,1-2H3
Topological polar surface area: 53.4
XLogP: 2.2
The molecule is a monoterpenoid indole alkaloid with formula C19H24N2. It is isolated from the flowering plant genus, Tabernaemontana and exhibits anti-addictive properties. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a plant metabolite and a oneirogen. It is an indole alkaloid fundamental parent, an organic heteropentacyclic compound, a monoterpenoid indole alkaloid and a tertiary amino compound. It is a conjugate base of an ibogamine(1+).
IUPAC name: (1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene
SMILES: CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN(C2)[C@@H]13
SELFIES: [C][C][C@H1][C][C@@H1][C][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Branch1][Ring2][C][Ring1][S][C@@H1][Ring2][Ring1][Ring1][Ring1][#C]
InChI: InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16+,19+/m1/s1
Topological polar surface area: 19.0
XLogP: 3.9
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dibromo-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid, a member of phenols and an organobromine compound. It derives from a pyruvic acid and a 2,6-dibromophenol.
IUPAC name: 3-(3,5-dibromo-4-hydroxyphenyl)-2-oxopropanoic acid
SMILES: O=C(O)C(=O)Cc1cc(Br)c(O)c(Br)c1
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H6Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)
Topological polar surface area: 74.6
XLogP: 2.3
The molecule is an inorganic salt of sodium, the anion of which is the aurothiosulfate(3-) linear coordination complex. It has a role as an allergen. It contains an aurothiosulfate(3-).
IUPAC name: trisodium;gold;hydroxy-oxido-oxo-sulfanylidene-lambda6-sulfane
SMILES: O=S(O)(O)=S.O=S([O-])([O-])=S.[Au].[Na+].[Na+].[Na+]
SELFIES: [O][=S][Branch1][C][O][Branch1][C][O][=S].[O][=S][Branch1][C][O-1][Branch1][C][O-1][=S].[Au].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/Au.3Na.2H2O3S2/c;;;;2*1-5(2,3)4/h;;;;2*(H2,1,2,3,4)/q;3*+1;;/p-2
Topological polar surface area: 202.0
The molecule is an alpha-amino-acid anion that is the conjugate base of asparagine, arising from deprotonation of the carboxy group. It is a conjugate base of an asparagine.
IUPAC name: 2,4-diamino-4-oxobutanoate
SMILES: N=C([O-])CC(N)C(=O)O
SELFIES: [N][=C][Branch1][C][O-1][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1
Topological polar surface area: 109.0
XLogP: -2.8
The molecule is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 5). It is an [8)-alpha-Neu5Ac-(2->]n and an amino pentasaccharide.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O[C@H](CO)[C@@H](O)[C@@H]3O[C@@](O[C@H](CO)[C@@H](O)[C@@H]4O[C@@](O[C@H](CO)[C@@H](O)[C@@H]5O[C@@](O)(C(=O)O)C[C@H](O)[C@H]5N=C(C)O)(C(=O)O)C[C@H](O)[C@H]4N=C(C)O)(C(=O)O)C[C@H](O)[C@H]3N=C(C)O)(C(=O)O)C[C@H](O)[C@H]2N=C(C)O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][O][Branch2][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][=Branch2][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][=Branch1][N][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][Ring2][=Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring1][O][N][=C][Branch1][C][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][N][=C][Branch1][C][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring1][N][=C][Branch1][C][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][#Branch1][N][=C][Branch1][C][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][#Branch1][S][O]
InChI: InChI=1S/C55H87N5O41/c1-16(66)56-31-21(71)6-51(92,46(82)83)97-42(31)37(78)27(12-62)93-53(48(86)87)8-23(73)33(58-18(3)68)44(99-53)39(80)29(14-64)95-55(50(90)91)10-25(75)35(60-20(5)70)45(101-55)40(81)30(15-65)96-54(49(88)89)9-24(74)34(59-19(4)69)43(100-54)38(79)28(13-63)94-52(47(84)85)7-22(72)32(57-17(2)67)41(98-52)36(77)26(76)11-61/h21-45,61-65,71-81,92H,6-15H2,1-5H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,51+,52+,53+,54+,55+/m0/s1
Topological polar surface area: 759.0
XLogP: -13.3
The molecule is a member of the class of thiazolidines that is N-(o-methoxyphenyl)thiazolidine which is substituted at position 2 by a methylene group, the hydrogens of which are replaced by cyano and [2-fluoro-5-(trifluoromethyl)phenyl]sulfanediyl groups; the double bond conjugated to the cyano group has Z configuration. A fungicide intended for use on horticultural crops including strawberries and grapevines. It has a role as an antifungal agrochemical. It is a nitrile, a member of thiazolidines, an aromatic ether, an aryl sulfide, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.
IUPAC name: (2Z)-2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-2-[3-(2-methoxyphenyl)-1,3-thiazolidin-2-ylidene]acetonitrile
SMILES: COc1ccccc1N1CCS/C1=C(/C#N)Sc1cc(C(F)(F)F)ccc1F
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][S][/C][Ring1][Branch1][=C][Branch1][Ring1][/C][#N][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F]
InChI: InChI=1S/C19H14F4N2OS2/c1-26-15-5-3-2-4-14(15)25-8-9-27-18(25)17(11-24)28-16-10-12(19(21,22)23)6-7-13(16)20/h2-7,10H,8-9H2,1H3/b18-17-
Topological polar surface area: 86.9
XLogP: 5.6
The molecule is a non-proteinogenc alpha-amino acid that is alanine in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It has a role as a metabotropic glutamate receptor antagonist and a human metabolite. It is a non-proteinogenic alpha-amino acid, a member of phosphonic acids and an alanine derivative.
IUPAC name: 2-amino-3-phosphonopropanoic acid
SMILES: NC(CP(=O)(O)O)C(=O)O
SELFIES: [N][C][Branch1][#Branch2][C][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
Topological polar surface area: 121.0
XLogP: -5.2
The molecule is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1S,5R) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1R,5S)-benzobicyclon.
IUPAC name: (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one
SMILES: CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)[C@@H]3CC[C@@H](C3)C2=O)c(Cl)c1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#C][=O][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3/t13-,14+/m0/s1
Topological polar surface area: 102.0
XLogP: 4.4
The molecule is an N-sulfonylurea in which the sulfur atom is attached to a 4-carboxy-2-methylthiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl group. It is a metabolite of the herbicide, thiencarbazone-methyl. It has a role as a herbicide, an agrochemical, an EC 2.2.1.6 (acetolactate synthase) inhibitor and a metabolite. It is a thiophenecarboxylic acid, a N-sulfonylurea, an ether and a member of triazoles.
IUPAC name: 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboxylic acid
SMILES: COc1nn(C(O)=NS(=O)(=O)c2c(C(=O)O)csc2C)c(=O)n1C
SELFIES: [C][O][C][=N][N][Branch2][Ring1][N][C][Branch1][C][O][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][S][C][=Ring1][Branch2][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C11H12N4O7S2/c1-5-7(6(4-23-5)8(16)17)24(20,21)13-9(18)15-11(19)14(2)10(12-15)22-3/h4H,1-3H3,(H,13,18)(H,16,17)
Topological polar surface area: 182.0
XLogP: 0.9
The molecule is a ceramide phosphoinositol compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the very-long-chain fatty acid.
IUPAC name: [(2S,3S)-3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C52H104NO13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(55)52(62)53-42(41-65-67(63,64)66-51-49(60)47(58)46(57)48(59)50(51)61)45(56)43(54)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h42-51,54-61H,3-41H2,1-2H3,(H,53,62)(H,63,64)/t42-,43?,44?,45-,46?,47-,48+,49+,50+,51?/m0/s1
Topological polar surface area: 247.0
XLogP: 14.2
The molecule is an aminodiol that is octadecane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2. It is a sphingoid and an aminodiol.
IUPAC name: 2-aminooctadecane-1,3-diol
SMILES: CCCCCCCCCCCCCCCC(O)C(N)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][N][C][O]
InChI: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3
Topological polar surface area: 66.5
XLogP: 5.8
The molecule is a sesquiterpene lactone that is a (3aS,9bS)-3-methylidenedecahydroazuleno[4,5-b]furan-2(3H)-one heterotricyclic ring system with a hydroxymethyl, hydroxy, acetate, and methyl group substituents at positions 6, 6a, 9, and 9a respectively. It has a role as a metabolite. It is a sesquiterpene lactone, a gamma-lactone, an organic heterotricyclic compound and an acetate ester.
IUPAC name: [(3aS,6R,6aR,9S,9aS,9bR)-6a-hydroxy-6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9,9b-octahydroazuleno[8,7-b]furan-9-yl] acetate
SMILES: C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](CO)[C@]1(O)CC[C@H](OC(C)=O)[C@@]21C
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C@H1][Ring1][=Branch1][C][C][C@H1][Branch1][Ring1][C][O][C@][Branch1][C][O][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring1][P][Ring1][#Branch2][C]
InChI: InChI=1S/C17H24O6/c1-9-12-5-4-11(8-18)17(21)7-6-13(22-10(2)19)16(17,3)14(12)23-15(9)20/h11-14,18,21H,1,4-8H2,2-3H3/t11-,12+,13+,14-,16+,17-/m1/s1
Topological polar surface area: 93.1
XLogP: 1.5
The molecule is a peptide anion that is the conjugate base of gamma-Glu-Ala, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate base of a gamma-Glu-Ala.
IUPAC name: (2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate
SMILES: C[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5-/m0/s1
Topological polar surface area: 137.0
XLogP: -2.5
The molecule is a member of the class of aminopyrimidines that is 2,5,6-triaminopyrimidine carrying an additional hydroxy substituent at position 4. It has a role as a chromophore and an antioxidant. It is an aminopyrimidine and a hydroxypyrimidine.
IUPAC name: 2,4,5-triamino-1H-pyrimidin-6-one
SMILES: N=c1nc(O)c(N)c(N)[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][Branch1][C][N][=C][Branch1][C][N][NH1][Ring1][=Branch2]
InChI: InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)
Topological polar surface area: 120.0
XLogP: -2.2
The molecule is a member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1S,2R,3R,4S,5S,6R-isomer). It has a role as a plant metabolite.
IUPAC name: (1S,2R,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol
SMILES: COC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
SELFIES: [C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5-,6-,7?/m0/s1
Topological polar surface area: 110.0
XLogP: -3.2
The molecule is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of hyodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is an O-acyl carbohydrate, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a hyodeoxycholic acid. It is a conjugate acid of a hyodeoxycholic acid 24-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6S)-6-[(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@H](CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C30H48O10/c1-14(4-7-22(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-16-13-21(32)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15-,16+,17-,18+,19+,20+,21+,23+,24+,25-,26+,28-,29-,30-/m1/s1
Topological polar surface area: 174.0
XLogP: 3.4
The molecule is an L-tyrosine derivative having an N(alpha)-acetyl substituent and a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring. It is a monoazo compound and a L-tyrosine derivative. It derives from an arsanilic acid.
IUPAC name: (2S)-2-acetamido-3-[3-[(4-arsonophenyl)diazenyl]-4-hydroxyphenyl]propanoic acid
SMILES: CC(O)=N[C@@H](Cc1ccc(O)c(N=Nc2ccc([As](=O)(O)O)cc2)c1)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H18AsN3O7/c1-10(22)19-15(17(24)25)9-11-2-7-16(23)14(8-11)21-20-13-5-3-12(4-6-13)18(26,27)28/h2-8,15,23H,9H2,1H3,(H,19,22)(H,24,25)(H2,26,27,28)/t15-/m0/s1
Topological polar surface area: 169.0
The molecule is a member of the class of aryltetrahydrofurans carrying two 3,4-dimethoxyphenyl substituents at positions 2 and 5 as well as two methyl groups at positions 3 and 4. It has a role as a bone density conservation agent, a neuroprotective agent, a platelet aggregation inhibitor and a plant metabolite. It is an aryltetrahydrofuran, a dimethoxybenzene, a ring assembly and a lignan.
IUPAC name: (2S,3S,4R,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
SMILES: COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@H](C)[C@@H]2C)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=C][C@H1][O][C@@H1][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C@H1][Branch1][C][C][C@@H1][Ring1][S][C][C][=C][Ring2][Ring1][#Branch1][O][C]
InChI: InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21-,22+
Topological polar surface area: 46.2
XLogP: 4.4
The molecule is dehydroascorbic acid having the L-configuration. It has a role as a coenzyme, a mouse metabolite and a vitamin C. It derives from a L-ascorbic acid. It is a conjugate acid of a L-dehydroascorbate.
IUPAC name: (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione
SMILES: O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O
SELFIES: [O][=C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1
Topological polar surface area: 101.0
XLogP: -1.0
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxytricosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a very long-chain fatty acid anion. It derives from a tricosanoate. It is a conjugate base of a 2-hydroxytricosanoic acid.
IUPAC name: 2-hydroxytricosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C23H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(25)26/h22,24H,2-21H2,1H3,(H,25,26)/p-1
Topological polar surface area: 60.4
XLogP: 10.8