introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a chondroitin sulfate in which the site of sulfation is carbon 6 of the N-acetylgalactosamine (GalNAc) sugar. It is a conjugate acid of a chondroitin 6'-sulfate anion.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][Branch2][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][Branch1][C][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C14H23NO15S/c1-3(16)15-5-10(6(17)4(28-13(5)23)2-27-31(24,25)26)29-14-9(20)7(18)8(19)11(30-14)12(21)22/h4-11,13-14,17-20,23H,2H2,1H3,(H,15,16)(H,21,22)(H,24,25,26)/t4-,5-,6+,7+,8+,9-,10-,11+,13-,14-/m1/s1
Topological polar surface area: 267.0
XLogP: -4.9
The molecule is a phenolate anion that is the conjugate base of 6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 6-methylpretetramide.
IUPAC name: 2-carbamoyl-3,10,11,12-tetrahydroxy-6-methyltetracen-1-olate
SMILES: Cc1c2cccc([O-])c2c(O)c2c(O)c3c(O)c(C(=N)O)c(O)cc3cc12
SELFIES: [C][C][=C][C][=C][C][=C][Branch1][C][O-1][C][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C][=C][Ring1][O][C][=C][Ring2][Ring1][#Branch2][Ring1][S]
InChI: InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)/p-1
Topological polar surface area: 147.0
XLogP: 5.4
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxytricosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
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][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C40H79NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-39(44)40(45)41-37(35-42)38(43)33-30-27-24-22-19-20-23-26-29-32-36(2)3/h30,33,36-39,42-44H,4-29,31-32,34-35H2,1-3H3,(H,41,45)/b33-30+/t37-,38+,39?/m0/s1
Topological polar surface area: 89.8
XLogP: 15.1
The molecule is a prostanoid that is prostaglandin F2alpha which is lacking two methylenes in the carboxyalkyl chain and in which the hydroxy group at position 15 has been oxidised to the corresponding ketone. It has a role as a metabolite. It is a prostanoid, an oxo monocarboxylic acid, an enone and a secondary alcohol.
IUPAC name: 3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]propanoic acid
SMILES: CCCCCC(=O)/C=C/[C@@H]1[C@@H](CCC(=O)O)[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][/C][=C][/C@@H1][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][O][O]
InChI: InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h6-7,12-15,18-19H,2-5,8-10H2,1H3,(H,20,21)/b7-6+/t12-,13-,14-,15+/m1/s1
Topological polar surface area: 94.8
XLogP: 1.4
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
IUPAC name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S)-2,4-dimethyldocos-2-enoate
SMILES: CCCCCCCCCCCCCCCCCC[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][=N][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][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C52H96O16S/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(3)36-40(4)50(59)66-47-45(57)42(38-54)64-52(67-51-48(68-69(60,61)62)46(58)44(56)41(37-53)63-51)49(47)65-43(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-2/h36,39,41-42,44-49,51-54,56-58H,5-35,37-38H2,1-4H3,(H,60,61,62)/b40-36+/t39-,41+,42+,44+,45+,46-,47-,48+,49+,51+,52+/m0/s1
Topological polar surface area: 253.0
XLogP: 15.1
The molecule is a beta-D-glucoside, a furonaphthodioxole and an organic heterotetracyclic compound. It has a role as an antineoplastic agent and a DNA synthesis inhibitor. It derives from a podophyllotoxin and a 4'-demethylepipodophyllotoxin.
IUPAC name: (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][#Branch2][C@@H1][C][=C][C][=C][Branch2][Ring2][N][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][#Branch1][O][C@@H1][O][C@@H1][C][O][C@@H1][Branch1][C][C][O][C@H1][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C@H1][C][O][C][=Branch1][C][=O][C@H1][Ring2][Ring1][N][Ring1][=Branch1][O][C][O][Ring2][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
Topological polar surface area: 161.0
XLogP: 0.6
The molecule is a member of the family of pteridines that is 2-amino-6,7-dimethyl-4-oxo-4,8-dihydropteridine in which the hydrogen at position 8 is replaced by a D-ribityl group. It derives from a ribitol.
IUPAC name: 2-amino-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-4-one
SMILES: Cc1nc2c(O)nc(=N)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
SELFIES: [C][C][N][=C][C][Branch1][C][O][=N][C][=Branch1][C][=N][N][=C][Ring1][Branch2][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C13H19N5O5/c1-5-6(2)18(3-7(20)10(22)8(21)4-19)11-9(15-5)12(23)17-13(14)16-11/h7-8,10,19-22H,3-4H2,1-2H3,(H2,14,17,23)/t7-,8+,10-/m0/s1
Topological polar surface area: 164.0
XLogP: -3.0
The molecule is an octadecatetraenoic acid having four double bonds located at positions 5, 9, 12 and 15 (the all-cis-isomer). It has a role as an algal metabolite and a plant metabolite.
IUPAC name: (5Z,9Z,12Z,15Z)-octadeca-5,9,12,15-tetraenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\CC/C=C\CCCC(=O)O
SELFIES: [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/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,13-14H,2,5,8,11-12,15-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,14-13-
Topological polar surface area: 37.3
XLogP: 5.0
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is cyclohexa-1,3-diene-1-carboxylic acid carrying an amino group at position 5. It is a gamma-amino acid and an alpha,beta-unsaturated monocarboxylic acid.
IUPAC name: 5-aminocyclohexa-1,3-diene-1-carboxylic acid
SMILES: NC1C=CC=C(C(=O)O)C1
SELFIES: [N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2]
InChI: InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)
Topological polar surface area: 63.3
XLogP: -2.2
The molecule is an iron coordination entity consisting of iron(III) coordinated as a 1:1 complex by three nitrogen electron pairs and three negatively charged oxygen atoms of yersiniabactin with a distorted octahedral coordination. It has a role as a bacterial metabolite and a virulence factor. It contains an iron(3+) and a yersiniabactin(1-).
IUPAC name: (4S)-2-[(1S)-1-hydroxy-1-[(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-3-id-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;iron
SMILES: CC(C)(C1=N[C@@](C)(C(=O)O)CS1)[C@H](O)[C@@H]1CSC([C@H]2CSC(c3ccccc3O)=N2)[N-]1.[Fe]
SELFIES: [C][C][Branch1][C][C][Branch2][Ring1][C][C][=N][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][S][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][C][S][C][Branch2][Ring1][Ring1][C@H1][C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][Ring1][N][N-1][Ring1][P].[Fe]
InChI: InChI=1S/C21H26N3O4S3.Fe/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25;/h4-7,12-13,15,17,25-26H,8-10H2,1-3H3,(H,27,28);/q-1;/t12-,13+,15+,17?,21+;/m0./s1
Topological polar surface area: 179.0
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a methoxy group. It has a role as a human xenobiotic metabolite, an apoptosis inducer, a mutagen and an antineoplastic agent. It is a monocarboxylic acid and an ether. It derives from an acetic acid. It is a conjugate acid of a methoxyacetate.
IUPAC name: 2-methoxyacetic acid
SMILES: COCC(=O)O
SELFIES: [C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
Topological polar surface area: 46.5
XLogP: -0.3
The molecule is a prostaglandin E derivative that is prostaglandin E2 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It is a prostaglandins E, a secondary allylic alcohol, a primary alcohol and a triol. It derives from a prostaglandin E2. It is a conjugate acid of a 20-hydroxyprostaglandin E2(1-).
IUPAC name: (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILES: O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][/C][=C][\C][C@H1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C][C][O]
InChI: InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1
Topological polar surface area: 115.0
XLogP: 1.2
The molecule is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. It is a diterpene alkaloid, an ortho ester, an epoxide and a tertiary alpha-hydroxy ketone. It derives from a daphnane.
IUPAC name: (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
SMILES: C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2
SELFIES: [C][=C][Branch1][C][C][C@][C][C@@H1][Branch1][C][C][C@@][O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring2][Branch2][O][C@@H1][Ring1][#C][C@@H1][Ring1][N][C@@H1][O][C@][Ring1][Ring1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][C@H1][Ring1][Branch2][Ring2][Ring1][O][O][Ring2][Ring1][S]
InChI: InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1
Topological polar surface area: 118.0
XLogP: 1.5
The molecule is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position. It is a member of cinnamic acids, a member of styrenes and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.
IUPAC name: (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILES: O=C(O)/C=C/c1cccc(C(F)(F)F)c1
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
InChI: InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
Topological polar surface area: 37.3
XLogP: 3.0
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#28 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. 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, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#28 and a (3R,15R)-3,15-dihydroxypalmitic acid.
IUPAC name: (3R,15R)-3-hydroxy-15-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyhexadecanoic acid
SMILES: C[C@H](CCCCCCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][=Branch1][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][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C31H47NO8/c1-21(14-10-8-6-4-3-5-7-9-11-15-23(33)18-29(35)36)38-31-27(34)19-28(22(2)39-31)40-30(37)25-20-32-26-17-13-12-16-24(25)26/h12-13,16-17,20-23,27-28,31-34H,3-11,14-15,18-19H2,1-2H3,(H,35,36)/t21-,22+,23-,27-,28-,31-/m1/s1
Topological polar surface area: 138.0
XLogP: 6.3
The molecule is the acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA. Major species at pH 7.3. It is a conjugate base of a [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[2-[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC1=CC(=O)[C@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])C1(C)C
SELFIES: [C][C][=C][C][=Branch1][C][=O][C@H1][Branch2][#Branch1][Branch2][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][C][Ring2][Branch1][=Branch2][Branch1][C][C][C]
InChI: InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17-,19+,23+,24+,25-,29+/m0/s1
Topological polar surface area: 417.0
XLogP: -4.9
The molecule is the monocarboxylic acid anion formed from (2-hydroxyphenyl)acetic acid by loss of a proton from the carboxy group; major microspecies at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a (2-hydroxyphenyl)acetic acid.
IUPAC name: 2-(2-hydroxyphenyl)acetate
SMILES: O=C(O)Cc1ccccc1[O-]
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O-1]
InChI: InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1
Topological polar surface area: 60.4
XLogP: 1.5
The molecule is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a lactam, an organic disulfide, an organic heterohexacyclic compound, a secondary alcohol, a cyclic ketone and a diol.
IUPAC name: (1R,4R,5S,9S,11R,14R,15S,19S)-5,15-dihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone
SMILES: O=C1CC[C@H](O)[C@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5C(=O)CC[C@H](O)[C@@H]5N4C1=O)C(=O)N23
SELFIES: [O][=C][C][C][C@H1][Branch1][C][O][C@H1][C@@H1][Ring1][#Branch1][C][C@@][S][S][C@][Branch2][Ring1][#Branch1][C][C@@H1][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][N][Ring1][O][C][Ring1][#C][=O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C18H20N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h7-8,11-14,23-24H,1-6H2/t7-,8-,11+,12+,13-,14-,17-,18-/m1/s1
Topological polar surface area: 166.0
XLogP: -1.7
The molecule is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by beta-D-glucosyloxy and methyl groups respectively (the 1S,4aS,7S,7aR-diatereomer). It has a role as a plant metabolite. It is a beta-D-glucoside, a cyclopentapyran, a monoterpene glycoside, a monosaccharide derivative, an iridoid monoterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 7-deoxyloganetic acid. It is a conjugate acid of a 7-deoxyloganate.
IUPAC name: (1S,4aS,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILES: C[C@H]1CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
SELFIES: [C][C@H1][C][C][C@@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][O][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@@H1][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1
Topological polar surface area: 146.0
XLogP: -0.4
The molecule is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin I2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a secondary allylic alcohol, a prostaglandins I and a diol. It derives from a prostaglandin I2.
IUPAC name: 1,3-dihydroxypropan-2-yl (5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)OC(CO)CO)O[C@H]2C[C@H]1O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@H1][C][/C][=Branch1][P][=C][/C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O][O][C@H1][Ring1][P][C][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C23H38O7/c1-2-3-4-7-16(26)10-11-19-20-12-17(29-22(20)13-21(19)27)8-5-6-9-23(28)30-18(14-24)15-25/h8,10-11,16,18-22,24-27H,2-7,9,12-15H2,1H3/b11-10+,17-8-/t16-,19+,20+,21+,22-/m0/s1
Topological polar surface area: 116.0
XLogP: 2.0
The molecule is a 3-hydroxy-L-aspartic acid. It is a conjugate acid of a (3R)-3-hydroxy-L-aspartate(1-) and a (3R)-3-hydroxy-L-aspartate(2-). It is an enantiomer of a (3S)-3-hydroxy-D-aspartic acid.
IUPAC name: (2S,3R)-2-amino-3-hydroxybutanedioic acid
SMILES: N[C@H](C(=O)O)[C@@H](O)C(=O)O
SELFIES: [N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1
Topological polar surface area: 121.0
XLogP: -4.4
The molecule is a 2-oxo monocarboxylic acid anion. It derives from a 2-oxoglutaramate. It is a conjugate base of a N-methyl-2-oxoglutaramic acid.
IUPAC name: 5-(methylamino)-2,5-dioxopentanoate
SMILES: CN=C([O-])CCC(=O)C(=O)O
SELFIES: [C][N][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-1
Topological polar surface area: 86.3
XLogP: -0.5
The molecule is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries a beta-configured hydroxy group at C-2.
IUPAC name: (1S,4R,7R,9R,10S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-7-ol
SMILES: CC1=C[C@@]23CC[C@@H]4C(C)(C)C[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3
SELFIES: [C][C][=C][C@@][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C@@][Ring1][=Branch2][Branch1][C][C][C@@H1][Ring1][=C][C][C][C@@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][C]
InChI: InChI=1S/C20H32O/c1-13-9-20-8-7-16-18(2,3)11-15(21)12-19(16,4)17(20)6-5-14(13)10-20/h9,14-17,21H,5-8,10-12H2,1-4H3/t14-,15-,16-,17+,19-,20-/m1/s1
Topological polar surface area: 20.2
XLogP: 5.4
The molecule is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 8 and 4' and hydroxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
IUPAC name: 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][N][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
Topological polar surface area: 94.4
XLogP: 2.9
The molecule is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of 3-hydroxybutane-1,2,3-tricarboxylic acid; major microspecies at pH 7.3. It is a conjugate base of a 3-hydroxybutane-1,2,3-tricarboxylic acid.
IUPAC name: 3-hydroxybutane-1,2,3-tricarboxylate
SMILES: CC(O)(C(=O)[O-])C(CC(=O)[O-])C(=O)[O-]
SELFIES: [C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3
Topological polar surface area: 141.0
XLogP: 0.3
The molecule is an unsaturated fatty acid anion that is the conjugate base of trans-2-dodecenoic acid obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an unsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a trans-2-dodecenoic acid.
IUPAC name: (E)-dodec-2-enoate
SMILES: CCCCCCCCC/C=C/C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/p-1/b11-10+
Topological polar surface area: 40.1
XLogP: 5.5