introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[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][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C48H97N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-31-34-37-40-47(52)48(53)49-45(43-57-58(54,55)56-42-41-50(4,5)6)46(51)39-36-33-30-28-25-26-29-32-35-38-44(2)3/h36,39,44-47,51-52H,7-35,37-38,40-43H2,1-6H3,(H-,49,53,54,55)/b39-36+/t45-,46+,47?/m0/s1
Topological polar surface area: 128.0
XLogP: 16.1
The molecule is a germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a germacranolide, an acetate ester, a cyclic ketone and a secondary alcohol.
IUPAC name: [(3aR,4S,6R,10S,11S,11aS)-6-acetyloxy-11-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILES: C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@H](C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21
SELFIES: [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@@][Branch1][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C@@H1][Ring1][#Branch1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C21H28O8/c1-10(2)19(25)27-14-9-21(6,29-13(5)22)15(23)8-7-11(3)17(24)18-16(14)12(4)20(26)28-18/h11,14,16-18,24H,1,4,7-9H2,2-3,5-6H3/t11-,14-,16+,17-,18-,21+/m0/s1
Topological polar surface area: 116.0
XLogP: 2.1
The molecule is a monohydroxyanthraquinone that is 9,10-anthraquinone in which the hydrogens at positions 1 and 2 are replaced by a hydroxy and an allyl group, respectively. It has a role as an EC 1.4.1.3 {glutamate dehydrogenase [NAD(P)(+)]} inhibitor.
IUPAC name: 1-hydroxy-2-prop-2-enylanthracene-9,10-dione
SMILES: C=CCc1ccc2c(c1O)C(=O)c1ccccc1C2=O
SELFIES: [C][=C][C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O]
InChI: InChI=1S/C17H12O3/c1-2-5-10-8-9-13-14(15(10)18)17(20)12-7-4-3-6-11(12)16(13)19/h2-4,6-9,18H,1,5H2
Topological polar surface area: 54.4
XLogP: 4.1
The molecule is the conjugate base of (S)-3-hydroxybutyric acid. It is a conjugate base of a (S)-3-hydroxybutyric acid. It is an enantiomer of a (R)-3-hydroxybutyrate.
IUPAC name: (3S)-3-hydroxybutanoate
SMILES: C[C@H](O)CC(=O)[O-]
SELFIES: [C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1
Topological polar surface area: 60.4
XLogP: 0.1
The molecule is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of glycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a glycine derivative.
IUPAC name: 2-amino-N-naphthalen-2-ylacetamide
SMILES: NCC(O)=Nc1ccc2ccccc2c1
SELFIES: [N][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C12H12N2O/c13-8-12(15)14-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8,13H2,(H,14,15)
Topological polar surface area: 55.1
XLogP: 1.4
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]heptadecanamide
SMILES: CCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C40H79NO9/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-35(44)41-32(30-49-40-39(48)38(47)37(46)34(29-42)50-40)36(45)33(43)27-24-21-18-16-15-17-20-23-26-31(2)3/h31-34,36-40,42-43,45-48H,4-30H2,1-3H3,(H,41,44)/t32-,33+,34+,36-,37+,38-,39+,40+/m0/s1
Topological polar surface area: 169.0
XLogP: 10.3
The molecule is an aryl sulfate that is tyramine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is an aryl sulfate and a primary amino compound. It derives from a tyramine. It is a tautomer of a tyramine sulfate zwitterion.
IUPAC name: [4-(2-aminoethyl)phenyl] hydrogen sulfate
SMILES: NCCc1ccc(OS(=O)(=O)O)cc1
SELFIES: [N][C][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)
Topological polar surface area: 98.0
XLogP: -2.0
The molecule is a macrocyclic lactone that is avermectin B1b in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the minor component of ivermectin. It is a macrocyclic lactone and a spiroketal. It derives from an avermectin B1b.
IUPAC name: (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
SELFIES: [C][O][C@H1][C][C@H1][Branch2][#Branch1][=N][O][C@H1][C@H1][Branch1][C][C][O][C@@H1][Branch2][=Branch1][O][O][C@@H1][/C][Branch1][C][C][=C][/C][C@@H1][C][C@@H1][Branch2][Ring1][#Branch2][C][C@][Branch2][Ring1][C][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][#Branch2][O][Ring1][#C][O][C][=Branch1][C][=O][C@@H1][C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][O][C][/C][=Branch1][=Branch2][=C][\C][=C][\C@@H1][Ring2][Ring2][Branch1][C][C@][Ring1][#Branch2][Ring1][S][O][C][C@@H1][Ring2][Ring2][S][O][C][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Branch1][#Branch2][O]
InChI: InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1
Topological polar surface area: 170.0
XLogP: 3.8
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-4-dehydro-6-deoxy-beta-D-gulose. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-beta-D-gulose.
IUPAC name: [(2S,3R,4S,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)O[C@@H]3O[C@H](C)C(=O)[C@@H](O)[C@H]3O)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O-1]
InChI: InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12-,13-,15+/m1/s1
Topological polar surface area: 254.0
XLogP: -4.5
The molecule is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E)-octenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E)-octenoyl-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)-oct-3-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCC/C=C/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][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/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b8-7+/t18-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 400.0
XLogP: -3.5
The molecule is a nucleotide-sugar oxoanion that is the dianion of CDP-abequose, arising from deprotonation of the two free diphosphate OH groups. It is a conjugate base of a CDP-abequose.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl] phosphate
SMILES: C[C@H]1OC(OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=N)nc3[O-])[C@H](O)[C@@H]2O)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][O][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O-1][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7-,8-,9-,11-,12-,13-,14?/m1/s1
Topological polar surface area: 266.0
XLogP: -4.8
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which 1 and 2-acyl groups are specified as palmitoyl (hexadecanoyl) and (10E)-9-hydroperoxyoctadecenoyl respectively. It derives from a 9-hydroperoxy-10E-octadecenoic acid and a hexadecanoic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroperoxyoctadec-10-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCC/C=C/C(CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)OO
SELFIES: [C][C][C][C][C][C][C][/C][=C][/C][Branch2][Branch1][#Branch2][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][O]
InChI: InChI=1S/C42H82NO10P/c1-6-8-10-12-14-15-16-17-18-19-21-25-29-33-41(44)49-37-40(38-51-54(47,48)50-36-35-43(3,4)5)52-42(45)34-30-26-22-24-28-32-39(53-46)31-27-23-20-13-11-9-7-2/h27,31,39-40H,6-26,28-30,32-38H2,1-5H3,(H-,46,47,48)/b31-27+/t39?,40-/m1/s1
Topological polar surface area: 141.0
XLogP: 12.2
The molecule is an organic anion resulting from the deprotonation of the enol moiety of trichosetin. It has a role as an antibacterial agent and a phytotoxin. It is a conjugate base of a trichosetin.
IUPAC name: (Z)-[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-[(5S)-5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]methanolate
SMILES: C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C([O-])=C1\C(=O)[C@H](CO)N=C1O
SELFIES: [C][/C][=C][/C@@H1][C][=C][C@@H1][C][C@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C@][Ring1][O][Branch1][C][C][/C][Branch1][C][O-1][=C][\C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][=C][Ring1][Branch2][O]
InChI: InChI=1S/C21H29NO4/c1-4-5-14-8-7-13-10-12(2)6-9-15(13)21(14,3)19(25)17-18(24)16(11-23)22-20(17)26/h4-5,7-8,12-16,23,25H,6,9-11H2,1-3H3,(H,22,26)/p-1/b5-4+,19-17-/t12-,13-,14-,15-,16+,21-/m1/s1
Topological polar surface area: 89.5
XLogP: 4.6
The molecule is a pentacyclic triterpenoid that is oleana-9(11),12-diene substituted by an alpha-hydroxy group at position 3 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as a metabolite, an anti-HBV agent and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
IUPAC name: (4aS,6aR,6bS,8aR,10R,12aS,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][P][=C][C][=C][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][C@@H1][Ring2][Ring1][O][C][Ring2][Ring1][S]
InChI: InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8-9,20-21,23,31H,10-18H2,1-7H3,(H,32,33)/t20-,21-,23+,27-,28+,29+,30-/m0/s1
Topological polar surface area: 57.5
XLogP: 7.2
The molecule is alpha-Neup5Ac-(2->6)-D-Galp in which the anomeric configuration of the reducing-end D-galactose residue is beta. It has a role as an epitope.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)(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][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring1][O][O]
InChI: InChI=1S/C17H29NO14/c1-5(20)18-9-6(21)2-17(16(28)29,32-14(9)10(23)7(22)3-19)30-4-8-11(24)12(25)13(26)15(27)31-8/h6-15,19,21-27H,2-4H2,1H3,(H,18,20)(H,28,29)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,17+/m0/s1
Topological polar surface area: 256.0
XLogP: -5.6
The molecule is an amino disaccharide consisting of 2-amino-2-deoxy-alpha-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a primary amino compound. It derives from an alpha-D-glucosamine and a 2-amino-2-deoxy-D-glucopyranose.
IUPAC name: (3R,4R,5S,6R)-3-amino-6-[[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,4,5-triol
SMILES: N[C@H]1[C@@H](OC[C@H]2OC(O)[C@H](N)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H24N2O9/c13-5-9(18)8(17)4(22-11(5)20)2-21-12-6(14)10(19)7(16)3(1-15)23-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12+/m1/s1
Topological polar surface area: 201.0
XLogP: -5.2
The molecule is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a gamma-lactam, a cyclic ketone, a cytochalasan alkaloid, an enone, a macrolide and an organic heterotricyclic compound.
IUPAC name: (1R,5E,8S,10E,12S,15S,16S,17S)-17-benzyl-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10,13-triene-3,7,19-trione
SMILES: CC1=C[C@@H]2/C=C/C[C@H](C)C(=O)/C(C)=C/CC(=O)O[C@]23C(O)=N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C
SELFIES: [C][C][=C][C@@H1][/C][=C][/C][C@H1][Branch1][C][C][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][O][C@][Ring1][S][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=N][C@@H1][Ring2][Ring1][#C][C]
InChI: InChI=1S/C28H33NO4/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)33-24(30)14-13-18(2)26(17)31/h5-8,10-13,15,17,20,22-23,25H,9,14,16H2,1-4H3,(H,29,32)/b12-8+,18-13+/t17-,20+,22-,23-,25-,28+/m0/s1
Topological polar surface area: 72.5
XLogP: 4.5
The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. The major species at pH 7.3. Identified in PMID 29667287 Fig. S17, peak 8. It derives from a myricetin 3-O-beta-D-glucopyranoside(1-). It is a conjugate base of a myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside.
IUPAC name: 4-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2,6-dihydroxyphenolate
SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc(O)c12
SELFIES: [O][=C][C][Branch2][Ring2][Branch2][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][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring2][Ring2][N][Ring1][Branch2]
InChI: InChI=1S/C27H30O18/c28-5-13-17(35)20(38)22(40)26(42-13)45-25-21(39)18(36)14(6-29)43-27(25)44-24-19(37)15-9(31)3-8(30)4-12(15)41-23(24)7-1-10(32)16(34)11(33)2-7/h1-4,13-14,17-18,20-22,25-36,38-40H,5-6H2/p-1/t13-,14-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
Topological polar surface area: 309.0
XLogP: -0.9
The molecule is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 2 respectively. It has a role as a plant metabolite and an estrogen receptor agonist. It is a member of coumestans, a polyphenol and a delta-lactone. It derives from a coumestan.
IUPAC name: 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
SMILES: CC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)cc3oc21
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring2][Ring1][C][=Ring1][#Branch2]
InChI: InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
Topological polar surface area: 79.9
XLogP: 4.7
The molecule is a branched amino pentasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and a single beta-D-N-acetylglucosamine residue.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch1][N][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][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][Branch2][Ring2][=Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][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][C@H1][Ring2][Ring1][=N][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][C][O]
InChI: InChI=1S/C32H55NO22/c1-7-14(36)20(42)22(44)30(48-7)54-26-21(43)15(37)8(2)50-32(26)52-24-16(38)10(4)49-31(23(24)45)55-27-25(17(39)9(3)47-28(27)46)53-29-13(33-11(5)35)19(41)18(40)12(6-34)51-29/h7-10,12-32,34,36-46H,6H2,1-5H3,(H,33,35)/t7-,8-,9-,10-,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: 355.0
XLogP: -7.0
The molecule is a monohydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 5-nitrosalicylic acid. It is a salicylate and a monohydroxybenzoate. It is a conjugate base of a 5-nitrosalicylic acid.
IUPAC name: 2-carboxy-4-nitrophenolate
SMILES: O=C(O)c1cc([N+](=O)[O-])ccc1[O-]
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O-1]
InChI: InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1
Topological polar surface area: 106.0
XLogP: 2.2
The molecule is conjugate base of (3S)-3-hydroxy-L-aspartic acid. It is a conjugate base of a (3S)-3-hydroxy-L-aspartic acid. It is an enantiomer of a (3R)-3-hydroxy-D-aspartate(1-).
IUPAC name: (2S,3S)-2-azaniumyl-3-hydroxybutanedioate
SMILES: N[C@H](C(=O)[O-])[C@H](O)C(=O)O
SELFIES: [N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][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)/p-1/t1-,2-/m0/s1
Topological polar surface area: 128.0
XLogP: -3.1
The molecule is a member of the class of xanthones that is xanthone substituted by a hydroxy group at position 1 and methoxy groups at positions 1, 2 and 6. It has been isolated from Centaurium erythraea and Gentiana verna. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a member of phenols.
IUPAC name: 8-hydroxy-1,2,6-trimethoxyxanthen-9-one
SMILES: COc1cc(O)c2c(=O)c3c(OC)c(OC)ccc3oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][#Branch2][O][C][Ring1][#C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3
Topological polar surface area: 74.2
XLogP: 3.1