introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. It is a conjugate acid of a N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-).
IUPAC name: [(2R,3S,4R)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1OC(N=C(O)CN=CO)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C][Branch1][#Branch2][N][=C][Branch1][C][O][C][N][=C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=N][O]
InChI: InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8?/m1/s1
Topological polar surface area: 175.0
XLogP: -4.3
The molecule is a C20 polyunsaturated fatty acid having three triple bonds in the 5-, 8- and 11-positions. It has a role as an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor. It is a polyunsaturated fatty acid, an icosanoid, a long-chain fatty acid and an acetylenic fatty acid.
IUPAC name: icosa-5,8,11-triynoic acid
SMILES: CCCCCCCCC#CCC#CCC#CCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][#C][C][C][#C][C][C][#C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14,17-19H2,1H3,(H,21,22)
Topological polar surface area: 37.3
XLogP: 6.2
The molecule is a 6-sulfo-D-quinovose (6-deoxy-6-sulfo-D-glucopyranose) that has beta configuration at the anomeric centre. It is a conjugate acid of a 6-sulfo-beta-D-quinovose(1-).
IUPAC name: [(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methanesulfonic acid
SMILES: O=S(=O)(O)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][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]
InChI: InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
Topological polar surface area: 153.0
XLogP: -3.6
The molecule is a biaryl resulting from the formal oxidative dimerisation of two molecules of 5-hydroxy-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one to form a single bond linking position 10 of each moiety (the 10Ra enantiomer). It has a role as a mycotoxin, an Aspergillus metabolite and an antifungal agent. It is a biaryl, a benzochromenone and a member of phenols.
IUPAC name: 5-hydroxy-10-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
SMILES: COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c4cc(OC)cc(OC)c4c(O)c4c(=O)cc(C)oc34)c2c1
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Ring1][Branch2][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Ring1][O][C][C][Ring1][#Branch2][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Ring2][Ring1][Branch1][=Ring1][Branch2][C][Ring2][Ring2][C][=C][Ring2][Ring2][Branch2]
InChI: InChI=1S/C32H26O10/c1-13-7-19(33)27-29(35)23-17(9-15(37-3)11-21(23)39-5)25(31(27)41-13)26-18-10-16(38-4)12-22(40-6)24(18)30(36)28-20(34)8-14(2)42-32(26)28/h7-12,35-36H,1-6H3
Topological polar surface area: 130.0
XLogP: 6.3
The molecule is an amino dicarboxylic acid that is iminodiacetic acid with an oxo substituent. It is used as an inhibitor of alpha-ketoglutarate dependent (EC 1.14.11.*) enzymes. It has a role as an EC 1.14.11.* (oxidoreductase acting on paired donors, 2-oxoglutarate as one donor, incorporating 1 atom each of oxygen into both donors) inhibitor. It is an amino dicarboxylic acid and a N-acylglycine.
IUPAC name: 2-(carboxymethylamino)-2-oxoacetic acid
SMILES: O=C(O)CNC(=O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)
Topological polar surface area: 104.0
XLogP: -0.9
The molecule is a naphthofuran that is naphtho[2,3-b]furan-4,9-dione substituted by a hydroxy group at position 5 and a 1-hydroxyethyl group at position 2 (the S stereoisomer). Isolated from Tabebuia impetiginosa and Tabebuia avellanedae, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a naphthofuran, a member of phenols, a secondary alcohol and a member of p-quinones.
IUPAC name: 5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione
SMILES: C[C@H](O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O
SELFIES: [C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=N][=O]
InChI: InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1
Topological polar surface area: 87.7
XLogP: 2.0
The molecule is an organosulfinic acid that is methanesulfinic acid in which one of the methyl hydrogens has been replaced by a formyl group. It is an organosulfinic acid and an alpha-CH2-containing aldehyde. It is a conjugate acid of a 2-sulfinoacetaldehyde(1-).
IUPAC name: 2-oxoethanesulfinic acid
SMILES: O=CCS(=O)O
SELFIES: [O][=C][C][S][=Branch1][C][=O][O]
InChI: InChI=1S/C2H4O3S/c3-1-2-6(4)5/h1H,2H2,(H,4,5)
Topological polar surface area: 73.6
XLogP: -0.9
The molecule is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-oxoundec-10-en-1-yl group.
IUPAC name: 4-hydroxy-6-(2-oxoundec-10-enyl)pyran-2-one
SMILES: C=CCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
SELFIES: [C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C16H22O4/c1-2-3-4-5-6-7-8-9-13(17)10-15-11-14(18)12-16(19)20-15/h2,11-12,18H,1,3-10H2
Topological polar surface area: 63.6
XLogP: 3.3
The molecule is a N-acylglycine that is glycine substituted on nitrogen with a phenylacetyl group. It has a role as a mouse metabolite and a human metabolite. It is a monocarboxylic acid amide, a monocarboxylic acid and a N-acylglycine. It is a conjugate acid of a phenylacetylglycine(1-).
IUPAC name: 2-[(2-phenylacetyl)amino]acetic acid
SMILES: O=C(O)CN=C(O)Cc1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
Topological polar surface area: 66.4
XLogP: 0.7
The molecule is an aminoquinoline that is chloroquine in which one of the N-ethyl groups is hydroxylated at position 2. An antimalarial with properties similar to chloroquine that acts against erythrocytic forms of malarial parasites, it is mainly used as the sulfate salt for the treatment of lupus erythematosus, rheumatoid arthritis, and light-sensitive skin eruptions. It has a role as an antimalarial, an antirheumatic drug, a dermatologic drug and an anticoronaviral agent. It is an aminoquinoline, an organochlorine compound, a primary alcohol, a secondary amino compound and a tertiary amino compound. It derives from a chloroquine. It is a conjugate base of a hydroxychloroquine(2+).
IUPAC name: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol
SMILES: CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
SELFIES: [C][C][N][Branch1][Ring2][C][C][O][C][C][C][C][Branch1][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)
Topological polar surface area: 48.4
XLogP: 3.6
The molecule is an arabinotetraose in which the four arabinofuranose residues are in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end). Corresponds to part of the lipoarabinomannam from Mycobacterium leprae and M. tuberculosis. It has a role as an epitope.
IUPAC name: (2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]oxolane-2,3,4-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][P][O][C@@H1][C@@H1][Branch2][Ring1][S][O][C][C@H1][O][C@H1][Branch1][P][O][C][C@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C20H34O17/c21-1-5-9(23)15(29)19(34-5)37-16-12(26)6(2-22)35-20(16)32-4-8-11(25)14(28)18(36-8)31-3-7-10(24)13(27)17(30)33-7/h5-30H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1
Topological polar surface area: 267.0
XLogP: -6.0
The molecule is the bromide salt of acetylcholine. It is a quaternary ammonium salt and a bromide salt. It contains an acetylcholine.
IUPAC name: 2-acetyloxyethyl(trimethyl)azanium;bromide
SMILES: CC(=O)OCC[N+](C)(C)C.[Br-]
SELFIES: [C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C].[Br-1]
InChI: InChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
Topological polar surface area: 26.3
The molecule is a member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 4-nitrophenolate.
IUPAC name: 4-nitrophenol
SMILES: O=[N+]([O-])c1ccc(O)cc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
Topological polar surface area: 66.0
XLogP: 1.9
The molecule is a member of the class of imidothioates that is the S-4-chlorobenzyl thioester of N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioic acid. Used to control a range of fungal diseases affecting fruit, vegetables, turf and ornamentals. It has a low mammalian toxicity and shows a moderate level of toxicity to fish, daphnia and earthworms but is relatively non-toxic to honey bees, birds and algae. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a member of triazoles, a member of monochlorobenzenes, an imidothioate, a conazole fungicide and a triazole fungicide.
IUPAC name: (4-chlorophenyl)methyl N-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanimidothioate
SMILES: Clc1ccc(CSC(Cn2cncn2)=Nc2ccc(Cl)cc2Cl)cc1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][O][C][S][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2
Topological polar surface area: 68.4
XLogP: 5.8
The molecule is an N,N-dihydroxy-L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxytetrahomomethioninate. It is a conjugate acid of a N,N-dihydroxy-L-tetrahomomethioninate.
IUPAC name: (2S)-2-(dihydroxyamino)-8-methylsulfanyloctanoic acid
SMILES: CSCCCCCC[C@@H](C(=O)O)N(O)O
SELFIES: [C][S][C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][O][O]
InChI: InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/t8-/m0/s1
Topological polar surface area: 106.0
XLogP: -0.7
The molecule is a deoxytalose that is beta-L-talopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen.
IUPAC name: (2S,3R,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol
SMILES: C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5+,6-/m0/s1
Topological polar surface area: 90.2
XLogP: -2.1
The molecule is a hydroxy fatty acid anion that is the conjugate base of 13(S)-HODE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a 13(S)-HODE. It is an enantiomer of a 13(R)-HODE(1-).
IUPAC name: (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoate
SMILES: CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+/t17-/m0/s1
Topological polar surface area: 60.4
XLogP: 6.0
The molecule is a monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 2 has been replaced by a methoxy group. It is a minor alkaloid from Strychnos nux-vomica. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound and an aromatic ether. It derives from a strychnine.
IUPAC name: (4aR,5aS,8aR,13aS,15aS,15bR)-10-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILES: COc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@][C][C][N][C][C][=C][C][O][C@H1][C][C][=Branch1][C][=O][N][Ring1][P][C@H1][Ring1][#C][C@H1][Ring1][#Branch1][C@H1][Ring1][N][C][C@H1][Ring1][S][Ring2][Ring1][Ring1]
InChI: InChI=1S/C22H24N2O3/c1-26-13-2-3-16-15(8-13)22-5-6-23-11-12-4-7-27-17-10-19(25)24(16)21(22)20(17)14(12)9-18(22)23/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1
Topological polar surface area: 42.0
XLogP: 1.9
The molecule is a serine derivative in which L-serine is substituted on oxygen by a pantetheine 4'-phosphate group. It is a non-proteinogenic L-alpha-amino acid and a L-serine derivative. It contains a pantetheine 4'-phosphate group.
IUPAC name: (2S)-2-amino-3-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxypropanoic acid
SMILES: CC(C)(COP(=O)(O)OC[C@H](N)C(=O)O)[C@@H](O)C(O)=NCCC(O)=NCCS
SELFIES: [C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S]
InChI: InChI=1S/C14H28N3O9PS/c1-14(2,8-26-27(23,24)25-7-9(15)13(21)22)11(19)12(20)17-4-3-10(18)16-5-6-28/h9,11,19,28H,3-8,15H2,1-2H3,(H,16,18)(H,17,20)(H,21,22)(H,23,24)/t9-,11-/m0/s1
Topological polar surface area: 199.0
XLogP: -5.2
The molecule is the 21-O-pivalate ester of clocortolone. It is used for the relief of inflammatory and pruritic (itching) skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a glucocorticoid, an 11beta-hydroxy steroid, a pivalate ester, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a clocortolone.
IUPAC name: [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C
SELFIES: [C][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][Cl][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1
Topological polar surface area: 80.7
XLogP: 4.5
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl-FMNH2; major species at pH 7.3. It is a conjugate base of a prenyl-FMNH2.
IUPAC name: [(2R,3S,4S)-2,3,4-trihydroxy-5-(11,12,14,14-tetramethyl-3,5-dioxo-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-6,9(17),10,12-tetraen-8-yl)pentyl] phosphate
SMILES: Cc1cc2c3c(c1C)C(C)(C)CCN3C1C([O-])=NC(=O)N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O
SELFIES: [C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][N][Ring1][#Branch2][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C22H31N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h7,13-14,17-18,27-29H,5-6,8-9H2,1-4H3,(H,24,30,31)(H2,32,33,34)/p-2/t13-,14+,17?,18-/m0/s1
Topological polar surface area: 198.0
XLogP: -1.1
The molecule is a glycosyl alditol resulting from the formal condensation of beta-D-galactopyranose with the hydroxy group at position 3 of galactitol. It is a beta-D-galactoside and a glycosyl alditol. It derives from a galactitol.
IUPAC name: (2R,3S,4R,5S)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
SMILES: OC[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO
SELFIES: [O][C][C@@H1][Branch1][C][O][C@H1][Branch1][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][Branch1][C][O][C][O]
InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6-,7+,8+,9+,10-,11-,12+/m1/s1
Topological polar surface area: 201.0
XLogP: -5.2
The molecule is a monocarboxylic acid amide that is nonanamide acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a monocarboxylic acid amide and a sulfoxide. It derives from a nonanoic acid.
IUPAC name: 9-methylsulfinylnonanamide
SMILES: CS(=O)CCCCCCCCC(=N)O
SELFIES: [C][S][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C10H21NO2S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H2,11,12)
Topological polar surface area: 79.4
XLogP: 0.9
The molecule is an amino acid amide resulting from the formal condensation of the carboxy group of L-arginine with ammonia. It is an amino acid amide, a member of guanidines and a L-arginine derivative. It is a conjugate base of a L-arginine amide(1+).
IUPAC name: (2S)-2-amino-5-(diaminomethylideneamino)pentanamide
SMILES: N=C(N)NCCC[C@H](N)C(=N)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=N][O]
InChI: InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/t4-/m0/s1
Topological polar surface area: 134.0
XLogP: -2.6
The molecule is a 2-monolysocardiolipin in which all three phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a trioleoyl 2-monolysocardiolipin(2-).
IUPAC name: [(2R)-3-[[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C63H118O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,58-60,64-65H,4-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/b28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1
Topological polar surface area: 231.0
XLogP: 18.7
The molecule is a non-proteinogenic L-alpha-amino acid that is the O-carbamoyl derivative of L-serine. It is a non-proteinogenic L-alpha-amino acid and a L-serine derivative. It is a tautomer of an O-carbamoyl-L-serine zwitterion.
IUPAC name: (2S)-2-amino-3-carbamoyloxypropanoic acid
SMILES: N=C(O)OC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1
Topological polar surface area: 116.0
XLogP: -4.0
The molecule is an N-acylglycine in which the acyl group is specified as (2E)-3-phenylprop-2-enoyl (cinnamoyl). It has a role as a metabolite. It is a conjugate acid of a N-cinnamoylglycinate.
IUPAC name: 2-[[(E)-3-phenylprop-2-enoyl]amino]acetic acid
SMILES: O=C(O)CN=C(O)/C=C/c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+
Topological polar surface area: 66.4
XLogP: 1.2
The molecule is a long-chain fatty alcohol that is pentadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group It is a long-chain primary fatty alcohol and a primary alcohol.
IUPAC name: pentadecan-1-ol
SMILES: CCCCCCCCCCCCCCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3
Topological polar surface area: 20.2
XLogP: 6.8
The molecule is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11E)-octadecenoic acid. It derives from a trans-vaccenic acid. It is a conjugate acid of an (11E)-octadecenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-octadec-11-enethioate
SMILES: CCCCCC/C=C/CCCCCCCCCC(=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][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/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/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9+/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 389.0
XLogP: 1.8
The molecule is a glucosylglycerol consisting of a D-glucosyl residue attached at position 1 of glycerol via a glycosidic bond. It is a glucosylglycerol and a D-glucoside.
IUPAC name: (3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OCC(O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][C][C][Branch1][C][O][C][O][C][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/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4?,5-,6-,7+,8-,9?/m1/s1
Topological polar surface area: 140.0
XLogP: -3.4