introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic cation resulting from the addition of a proton to rilpivirine. It is a conjugate acid of a rilpivirine.
IUPAC name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydron
SMILES: Cc1cc(/C=C/C#[NH+])cc(C)c1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1
SELFIES: [C][C][=C][C][Branch1][Branch1][/C][=C][/C][#NH1+1][=C][C][Branch1][C][C][=C][Ring1][O][N][=C][C][=C][N][=C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][NH1][Ring1][#C]
InChI: InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/p+1/b4-3+
Topological polar surface area: 97.4
The molecule is a phosphonium ylide that is 2-(triphenylphosphoranylidene)acetamide in which the nitrogen has been converted to the corresponding carbamoyl derivative. By targeting the beta-subunit of fatty acid synthase, it inhibits nuclear envelope expansion and nuclear elongation during the closed mitosis of fission yeast. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is a N-acylurea and a phosphonium ylide.
IUPAC name: N-carbamoyl-2-(triphenyl-lambda5-phosphanylidene)acetamide
SMILES: N=C(O)N=C(O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
SELFIES: [N][=C][Branch1][C][O][N][=C][Branch1][C][O][C][=P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C21H19N2O2P/c22-21(25)23-20(24)16-26(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H3,22,23,24,25)
Topological polar surface area: 72.2
XLogP: 3.2
The molecule is an organochlorine compound that is chlorpromazine in which the acyclic tertiary amino group has been converted into the corresponding N-oxide. It has a role as a metabolite. It is an organochlorine compound, a member of phenothiazines and a tertiary amine oxide. It derives from a chlorpromazine.
IUPAC name: 3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide
SMILES: C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc21
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][O-1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C]
InChI: InChI=1S/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3
Topological polar surface area: 46.6
XLogP: 4.6
The molecule is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as a coral metabolite. It is a macrocycle, a eunicellin diterpenoid, an acetate ester, a cyclic ketone, an oxacycle and an organochlorine compound.
IUPAC name: [(1R,2R,3R,4S,5S,6R,7S,8R,10R,14R)-5,14-diacetyloxy-6-(chloromethyl)-6-hydroxy-10,14-dimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate
SMILES: CC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3C[C@@H](C)C(=O)CC[C@@](C)(OC(C)=O)[C@@H]2O3)[C@](O)(CCl)[C@H]1OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][C@@H1][Branch2][Ring1][#C][C@H1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@][Branch1][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring1][P][O][Ring1][S][C@][Branch1][C][O][Branch1][Ring1][C][Cl][C@H1][Ring2][Ring1][N][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C26H39ClO9/c1-12(2)19-20-21(26(32,11-27)24(34-15(5)29)22(19)33-14(4)28)18-10-13(3)17(31)8-9-25(7,23(20)35-18)36-16(6)30/h12-13,18-24,32H,8-11H2,1-7H3/t13-,18-,19-,20-,21-,22+,23-,24+,25-,26-/m1/s1
Topological polar surface area: 125.0
XLogP: 2.4
The molecule is a hydroxycalciol that is vitamin D2 bearing additional hydroxy substituents at positions 1alpha and 25. It has a role as a bone density conservation agent, a human xenobiotic metabolite and a nutraceutical. It is a hydroxycalciol, a seco-ergostane and a vitamin D. It derives from a vitamin D2.
IUPAC name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
SELFIES: [C][=C][/C][=Branch2][Ring2][=Branch2][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Ring2][Ring1][S][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1
Topological polar surface area: 60.7
XLogP: 4.9
The molecule is a organic sulfate salt composed of two molecules of guanethidine and one of sulfuric acid. It has a role as an antihypertensive agent. It contains a guanethidine monosulfate.
IUPAC name: 2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate
SMILES: N=C(N)NCCN1CCCCCCC1.N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][N][C][C][C][C][C][C][C][Ring1][Branch2].[N][=C][Branch1][C][N][N][C][C][N][C][C][C][C][C][C][C][Ring1][Branch2].[O][=S][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/2C10H22N4.H2O4S/c2*11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h2*1-9H2,(H4,11,12,13);(H2,1,2,3,4)
Topological polar surface area: 224.0
The molecule is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhodamine 110(1+).
IUPAC name: [6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;chloride
SMILES: Cl.N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1
SELFIES: [Cl].[N][=C][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H14N2O3.ClH/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10,21H,22H2,(H,23,24);1H
Topological polar surface area: 98.1
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecaphytosphingosine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[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][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][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/C43H87NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-42(47)44-40(38-45)43(48)41(46)36-33-30-27-25-24-26-29-32-35-39(2)3/h39-41,43,45-46,48H,4-38H2,1-3H3,(H,44,47)/t40-,41+,43-/m0/s1
Topological polar surface area: 89.8
XLogP: 16.8
The molecule is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group. It has a role as a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isobutyl group. It is a conjugate base of a leucinium. It is a conjugate acid of a leucinate.
IUPAC name: 2-amino-4-methylpentanoic acid
SMILES: CC(C)CC(N)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
Topological polar surface area: 63.3
XLogP: -1.5
The molecule is an alkyl sulfate that is 7-methyloctyl ester of sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate acid of a 7-methyloctyl sulfate.
IUPAC name: 7-methyloctyl hydrogen sulfate
SMILES: CC(C)CCCCCCOS(=O)(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C9H20O4S/c1-9(2)7-5-3-4-6-8-13-14(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)
Topological polar surface area: 72.0
XLogP: 2.8
The molecule is zwitterionic form of creatine arising from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is a conjugate acid of a creatinate. It is a tautomer of a creatine.
IUPAC name: 2-[diaminomethylidene(methyl)azaniumyl]acetate
SMILES: CN(CC(=O)O)C([NH-])=[NH2+]
SELFIES: [C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][NH1-1][=NH2+1]
InChI: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H4,5,6,8,9)
Topological polar surface area: 95.2
XLogP: -1.0
The molecule is a cycloalkane that is cyclohexane substituted by an ethyl and a propyl group at positions 1 and 2 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a cyclohexane.
IUPAC name: 1-ethyl-2-propylcyclohexane
SMILES: CCCC1CCCCC1CC
SELFIES: [C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C]
InChI: InChI=1S/C11H22/c1-3-7-11-9-6-5-8-10(11)4-2/h10-11H,3-9H2,1-2H3
Topological polar surface area: 0.0
XLogP: 5.4
The molecule is an amino trisaccharide consisting of N-acetylglucosamine having an alpha-L-fucosyl residue attached at the 3-position and a beta-D-galactosyl residue attached at the 4-position. It is an oligosaccharide sulfate, a trisaccharide derivative and a glucosamine oligosaccharide.
IUPAC name: [(2R,3S,4R,5R)-5-acetamido-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CC(O)=N[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][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][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C20H35NO18S/c1-5-10(24)12(26)14(28)19(35-5)39-17-9(21-6(2)23)18(30)36-8(4-34-40(31,32)33)16(17)38-20-15(29)13(27)11(25)7(3-22)37-20/h5,7-20,22,24-30H,3-4H2,1-2H3,(H,21,23)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1
Topological polar surface area: 309.0
XLogP: -6.2
The molecule is a pyrimidine nucleoside in which cytosine is attached to D-arabinofuranose via a beta-N(1)-glycosidic bond. Used mainly in the treatment of leukaemia, especially acute non-lymphoblastic leukaemia, cytarabine is an antimetabolite antineoplastic agent that inhibits the synthesis of DNA. It also has antiviral and immunosuppressant properties. It has a role as an antineoplastic agent, an antimetabolite, an antiviral agent and an immunosuppressive agent. It is a beta-D-arabinoside, a pyrimidine nucleoside and a monosaccharide derivative. It derives from a cytosine.
IUPAC name: 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILES: N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][Branch1][C][O][=N][Ring1][S]
InChI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1
Topological polar surface area: 129.0
XLogP: -2.1
The molecule is a tricyclic sesquiterpene that is 2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indene bearing four methyl substituents at positions 3, 6, 6 and 7b. It has a role as a fungal metabolite. It is a sesquiterpene and a carbotricyclic compound.
IUPAC name: (4aS,7aS,7bR)-3,6,6,7b-tetramethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene
SMILES: CC1=C2CC[C@]2(C)[C@H]2CC(C)(C)C[C@H]2C1
SELFIES: [C][C][=C][C][C][C@][Ring1][Ring2][Branch1][C][C][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][=C]
InChI: InChI=1S/C15H24/c1-10-7-11-8-14(2,3)9-13(11)15(4)6-5-12(10)15/h11,13H,5-9H2,1-4H3/t11-,13+,15+/m1/s1
Topological polar surface area: 0.0
XLogP: 4.3
The molecule is a selenocysteinium that has D configuration. It is a conjugate acid of a D-selenocysteine. It is an enantiomer of a L-selenocysteinium.
SMILES: [NH3+][C@H](C[Se])C(=O)O
SELFIES: [NH3+1][C@H1][Branch1][Ring1][C][Se][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6NO2Se/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/p+1/t2-/m1/s1
Topological polar surface area: 64.9
The molecule is a xanthone glycoside that is the 1,2,3,4-tetrahydro derivaive of swertianolin (the S,4R-stereoisomer). It is isolated from Swertia japonica and shows hepatoprotective properties. It has a role as a hepatoprotective agent and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, an aromatic ether and a xanthone glycoside. It derives from a swertianolin.
IUPAC name: (1S,4R)-4,8-dihydroxy-6-methoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydroxanthen-9-one
SMILES: COc1cc(O)c2c(=O)c3c(oc2c1)[C@H](O)CC[C@@H]3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][O][C][Ring1][#Branch1][=C][Ring1][N][C@H1][Branch1][C][O][C][C][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]
InChI: InChI=1S/C20H24O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h4-5,8,10,12,15,17-18,20-24,26-27H,2-3,6H2,1H3/t8-,10+,12-,15-,17+,18-,20-/m1/s1
Topological polar surface area: 175.0
XLogP: -1.1
The molecule is an L-arginine derivative that is L-arginine in which the terminal nitrogen of the guanidyl group is replaced by a nitro group. It is a L-arginine derivative, a N-nitro compound, a member of guanidines and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoic acid
SMILES: N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
SELFIES: [N][=C][Branch1][=C][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][N][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
Topological polar surface area: 160.0
XLogP: -3.6
The molecule is conjugate base of phenylthioacetohydroximic acid arising from deprotonation of the acidic SH group; major species at pH 7.3. It is a conjugate base of a phenylthioacetohydroximic acid.
IUPAC name: N-oxido-2-phenylethanethioamide
SMILES: [O-]N=C([SH2+])Cc1ccccc1
SELFIES: [O-1][N][=C][Branch1][C][SH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H8NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H-,9,10,11)/q-1
Topological polar surface area: 67.2
XLogP: 1.2
The molecule is a sulfide salt with formula Na2S. The pentahydrate and (particularly) the nonahydrate are also known. In gel form, sodium sulfide is used to soften toenails to assist in trimming (and so relive pain) of ingrowing toenails. It is a sulfide salt and an inorganic sodium salt.
IUPAC name: disodium;sulfide
SMILES: [Na+].[Na+].[S-2]
SELFIES: [Na+1].[Na+1].[S-2]
InChI: InChI=1S/2Na.S/q2*+1;-2
Topological polar surface area: 1.0
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-phenylhexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-phenylhexanamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCc1ccccc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][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][N][=C][Branch1][C][O][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C36H63NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-29(39)32(41)28(26-45-36-35(44)34(43)33(42)30(25-38)46-36)37-31(40)24-19-14-17-22-27-20-15-13-16-21-27/h13,15-16,20-21,28-30,32-36,38-39,41-44H,2-12,14,17-19,22-26H2,1H3,(H,37,40)/t28-,29+,30+,32-,33-,34-,35+,36-/m0/s1
Topological polar surface area: 169.0
XLogP: 6.6
The molecule is an oxo-ETE anion that is the conjugate base of 9-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-oxo-ETE.
IUPAC name: (5Z,7E,11Z,14Z)-9-oxoicosa-5,7,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\CC(=O)/C=C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][=Branch1][C][=O][/C][=C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b7-6-,11-9-,13-10-,17-14+
Topological polar surface area: 57.2
XLogP: 5.8
The molecule is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the Rha(I) residue and by addition of acetyl groups to 60% of the O-6 positions of the GlcNAc residue and to either O-3 or O-4 of many of the Rha(III) residues (60% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 2a and shows the most common repeating unit. It has a role as an antigen.
IUPAC name: [(2R,3S,4R,5R,6R)-5-acetamido-4-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl acetate
SMILES: CC(=O)OC[C@H]1O[C@@H](O)[C@H](N=C(C)O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[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](OC(C)=O)[C@H]3O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch2][#Branch1][Ring1][O][C@@H1][O][C@@H1][Branch1][C][C][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][Branch2][Ring2][O][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][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring1][N][O][C@H1][Ring2][Ring2][O][O][C@@H1][Ring2][Branch1][Branch2][O]
InChI: InChI=1S/C36H59NO25/c1-9-18(42)23(47)31(62-34-25(49)29(56-14(6)41)19(43)10(2)53-34)36(54-9)61-30-26(50)35(55-11(3)27(30)59-33-24(48)22(46)20(44)15(7-38)58-33)60-28-17(37-12(4)39)32(51)57-16(21(28)45)8-52-13(5)40/h9-11,15-36,38,42-51H,7-8H2,1-6H3,(H,37,39)/t9-,10-,11-,15+,16+,17+,18-,19-,20+,21+,22-,23+,24+,25+,26+,27-,28+,29+,30-,31+,32+,33+,34-,35-,36-/m0/s1
Topological polar surface area: 387.0
XLogP: -6.9
The molecule is tetraanion of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: COc1cc(C(O)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)ccc1[O-]
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][N][C][Branch1][C][O][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][=C][C][=C][Ring2][Branch1][O][O-1]
InChI: InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4/t18?,20-,24-,25-,26+,30-/m1/s1
Topological polar surface area: 450.0
XLogP: -5.6
The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of prunetin. It is the major microspecies at pH 7.3 It is a conjugate base of a prunetin.
IUPAC name: 3-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-5-olate
SMILES: COc1cc(O)c2c(=O)c(-c3ccc([O-])cc3)coc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][=C][O][C][Ring1][=C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/p-1
Topological polar surface area: 78.8
XLogP: 3.1
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 (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a member of n-3 PUFA and by-product of alpha-linolenic acid metabolism. It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA and a timnodonoyl bioconjugate. It is a conjugate acid of a (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-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] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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][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/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.2
The molecule is a tetrahydroxyflavone having the hydroxy groups are located at positions 3', 4', 5 and 7 as well as an additional methyl substituent at position 3. It is a tetrahydroxyflavone and a 3'-hydroxyflavonoid.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methylchromen-4-one
SMILES: Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
SELFIES: [C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C16H12O6/c1-7-15(21)14-12(20)5-9(17)6-13(14)22-16(7)8-2-3-10(18)11(19)4-8/h2-6,17-20H,1H3
Topological polar surface area: 107.0
XLogP: 2.1