introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydroxyalkyl phosphate consisting of propane-1,2-diol having a phosphate group at the 1-position. It derives from a propane-1,2-diol. It is a conjugate acid of a 2-hydroxypropyl phosphate(2-).
IUPAC name: 2-hydroxypropyl dihydrogen phosphate
SMILES: CC(O)COP(=O)(O)O
SELFIES: [C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)
Topological polar surface area: 87.0
XLogP: -1.8
The molecule is a differentiation-inducing factor that is hexaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has a role as a eukaryotic metabolite and a signalling molecule. It is a monomethoxybenzene, a member of resorcinols, a differentiation-inducing factor and a dichlorobenzene. It derives from a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one. It is a conjugate acid of a 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one(1-).
IUPAC name: 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one
SMILES: CCCCCC(=O)c1c(O)c(Cl)c(OC)c(Cl)c1O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][O][O]
InChI: InChI=1S/C13H16Cl2O4/c1-3-4-5-6-7(16)8-11(17)9(14)13(19-2)10(15)12(8)18/h17-18H,3-6H2,1-2H3
Topological polar surface area: 66.8
XLogP: 4.6
The molecule is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 2, 3 and 5 are replaced by iodine atoms. It is an auxin polar transport inhibitor. It has a role as a member of antiauxins. It is an organoiodine compound and a member of benzoic acids.
IUPAC name: 2,3,5-triiodobenzoic acid
SMILES: O=C(O)c1cc(I)cc(I)c1I
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][I][=C][C][Branch1][C][I][=C][Ring1][Branch2][I]
InChI: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
Topological polar surface area: 37.3
XLogP: 3.4
The molecule is an alpha-amino-acid anion that is the conjugate base of D-glutamic acid, having anionic carboxy groups and a cationic amino group It is a conjugate base of a D-glutamic acid. It is a conjugate acid of a D-glutamate(2-). It is an enantiomer of a L-glutamate(1-).
IUPAC name: (2R)-2-azaniumylpentanedioate
SMILES: N[C@H](CCC(=O)[O-])C(=O)O
SELFIES: [N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1
Topological polar surface area: 108.0
XLogP: -2.4
The molecule is a phenolate anion obtained by deprotonation of the 7-hydroxy group of noreugenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a noreugenin.
IUPAC name: 7-hydroxy-2-methyl-4-oxochromen-5-olate
SMILES: Cc1cc(=O)c2c(O)cc([O-])cc2o1
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][O][Ring1][=N]
InChI: InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3/p-1
Topological polar surface area: 69.6
XLogP: 0.9
The molecule is a triyne amide produced by the Brazilian fungus Agrocybe perfecta (Basidiomycota). It has a role as a metabolite. It is a triyne, a ynamide and a primary carboxamide.
IUPAC name: nona-2,4,6-triynamide
SMILES: CCC#CC#CC#CC(=N)O
SELFIES: [C][C][C][#C][C][#C][C][#C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C9H7NO/c1-2-3-4-5-6-7-8-9(10)11/h2H2,1H3,(H2,10,11)
Topological polar surface area: 43.1
XLogP: 1.4
The molecule is a monoamino-1,3,5-triazine that is 1,3,5-triazin-2-amine substituted by a methoxy group at position 4 and a methyl group at position 6. It is a metabolite of the herbicide thifensulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a monoamino-1,3,5-triazine and an aromatic ether.
IUPAC name: 4-methoxy-6-methyl-1,3,5-triazin-2-amine
SMILES: COc1nc(C)nc(=N)[nH]1
SELFIES: [C][O][C][=N][C][Branch1][C][C][=N][C][=Branch1][C][=N][NH1][Ring1][Branch2]
InChI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
Topological polar surface area: 73.9
XLogP: 0.3
The molecule is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione substituted by a 4-methoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a delta-lactone and an enone.
IUPAC name: (1S,2S,7R,10R)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione
SMILES: COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch1][C][C@][Branch1][C][O][C@@][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][Branch1][C][C][C@][Ring1][#Branch2][Branch1][C][O][C][C][C@@][Ring1][S][Branch1][C][C][O][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][S]
InChI: InChI=1S/C27H30O7/c1-23(2)11-10-21(28)25(4)26(23,30)13-12-24(3)27(25,31)15-18-20(34-24)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-11,14,30-31H,12-13,15H2,1-5H3/t24-,25+,26-,27-/m1/s1
Topological polar surface area: 102.0
XLogP: 2.8
The molecule is a ceramide phosphoethanolamine (33:1) in which the sphingoid and acyl components are pentadecasphing-4-enine and octadecanoyl respectively. It derives from an octadecanoic acid.
IUPAC name: 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)pentadec-4-enyl] hydrogen phosphate
SMILES: CCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C35H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-20-14-12-10-8-6-4-2/h26,28,33-34,38H,3-25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b28-26+/t33-,34+/m0/s1
Topological polar surface area: 131.0
XLogP: 8.5
The molecule is a disaccharide phosphate. It derives from a beta-D-fructofuranosyl alpha-D-mannopyranoside. It is a conjugate acid of a beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate(2-).
IUPAC name: [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@@][Branch1][Ring1][C][O][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@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1
Topological polar surface area: 236.0
XLogP: -5.3
The molecule is an aromatic ketone that is 3-(propylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is replaced by a 2-(3-phenylpropanoyl)phenyl group. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used as the hydrochloride salt in the management of supraventricular and ventricular arrhythmias. It has a role as an anti-arrhythmia drug. It is a secondary amino compound, a secondary alcohol and an aromatic ketone. It is a conjugate base of a propafenone(1+).
IUPAC name: 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
SMILES: CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
SELFIES: [C][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
Topological polar surface area: 58.6
XLogP: 3.3
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotriacontanoic acid (3-oxomelissic acid). It is a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a triacontanoic acid. It is a conjugate acid of a 3-oxotriacontanoyl-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] 3-oxotriacontanethioate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)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][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][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/C51H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-38,40,44-46,50,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/t40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 406.0
XLogP: 8.0
The molecule is a triol obtained by sequential periodate-oxidation and borohydride-reduction of guanosine. It is a member of 2-aminopurines, an oxopurine and a triol.
IUPAC name: 2-amino-9-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-1H-purin-6-one
SMILES: N=c1nc(O)c2ncn([C@@H](CO)OC(CO)CO)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch1][=C][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][Ring1][C][O][C][O][C][=Ring1][=C][NH1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C10H15N5O5/c11-10-13-8-7(9(19)14-10)12-4-15(8)6(3-18)20-5(1-16)2-17/h4-6,16-18H,1-3H2,(H3,11,13,14,19)/t6-/m1/s1
Topological polar surface area: 155.0
XLogP: -3.2
The molecule is a monounsaturated fatty aldehyde that is heptadecanal carrying a double bond at position 16. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde and a long-chain fatty aldehyde.
IUPAC name: heptadec-16-enal
SMILES: C=CCCCCCCCCCCCCCCC=O
SELFIES: [C][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O]
InChI: InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2,17H,1,3-16H2
Topological polar surface area: 17.1
XLogP: 7.1
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-11-phenylundec-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether and a polyketide.
IUPAC name: 4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one
SMILES: COc1c(O)c(C)c(C/C=C(\C)CCCCCCCCc2ccccc2)oc1=O
SELFIES: [C][O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][/C][=C][Branch1][C][\C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][#Branch2][=O]
InChI: InChI=1S/C25H34O4/c1-19(17-18-22-20(2)23(26)24(28-3)25(27)29-22)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h8,11-12,15-17,26H,4-7,9-10,13-14,18H2,1-3H3/b19-17+
Topological polar surface area: 55.8
XLogP: 7.3
The molecule is a member of the class of beta-carbolines that is 1,2,3,4-tetrahydro-beta-carboline substituted at position 3 by a carboxy group. It has a role as a plant metabolite, a rat metabolite, a human urinary metabolite and a human xenobiotic metabolite. It is a beta-carboline alkaloid, an aromatic amino acid and an alpha-amino acid.
IUPAC name: 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILES: O=C(O)C1Cc2c([nH]c3ccccc23)CN1
SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][N][Ring1][=N]
InChI: InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)
Topological polar surface area: 65.099
XLogP: -1.2
The molecule is a cardenolide glycoside that consists of strophanthidin having a 6-deoxy-alpha-L-mannopyranosyl (L-rhamnosyl) group attached at position 3. It has a role as a vasodilator agent and a metabolite. It is an alpha-L-rhamnoside, a 19-oxo steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a steroid lactone and a steroid aldehyde. It derives from a strophanthidin.
IUPAC name: (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=Branch1][O][C@H1][C][C][C@][Branch1][Ring1][C][=O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][N][Branch1][C][O][C@@H1][Ring1][P][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][O][C][Ring2][Ring1][N][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
Topological polar surface area: 163.0
XLogP: -0.7
The molecule is an organic sodium salt that is a monosodium salt of holothurin A4 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A4(1-).
IUPAC name: sodium;[(3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,5R,6S,10S,13S,16S,18R)-5,10-dihydroxy-6-(3-hydroxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] sulfate
SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)C7=C[C@H](O)C89C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]8(O)CC[C@@]9(C)[C@@H]7CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O.[Na+]
SELFIES: [C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch2][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch2][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][S][O][C@H1][C@H1][Branch2][=Branch1][#Branch1][O][C@H1][C][C][C@][Branch1][C][C][C][=C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][N][C][C][C][Branch1][C][O][C][Branch1][C][C][C][C@@][Ring1][=C][Branch1][C][O][C][C][C@@][Ring2][Ring1][C][Branch1][C][C][C@@H1][Ring2][Ring1][Branch2][C][C][C@H1][Ring2][Ring1][=N][C][Ring2][Ring1][P][Branch1][C][C][C][O][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring2][#C][O][O][C@@H1][Ring2][Branch1][=Branch2][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][=Branch1][Ring2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][=Branch1][#C][O].[Na+1]
InChI: InChI=1S/C54H88O27S.Na/c1-22(2)26(57)12-15-52(8)53(67)17-16-51(7)24-10-11-30-49(4,5)32(13-14-50(30,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)29(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)28(20-56)75-46)78-45-38(64)41(71-9)33(59)27(19-55)74-45;/h18,22-24,26-47,55-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70);/q;+1/p-1/t23-,24-,26?,27-,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,50-,51+,52+,53+,54?;/m1./s1
Topological polar surface area: 427.0
The molecule is a hydroxy-amino acid that is glycine substituted by a hydroxy group at the alpha-position. It is a hydroxy-amino acid, a glycine derivative and a hemiaminal.
IUPAC name: 2-amino-2-hydroxyacetic acid
SMILES: NC(O)C(=O)O
SELFIES: [N][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)
Topological polar surface area: 83.6
XLogP: -4.0
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid.
IUPAC name: (3S)-3-hydroxy-2-oxo-3-phenylpropanoate
SMILES: O=C([O-])C(=O)[C@@H](O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H8O4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7,10H,(H,12,13)/p-1/t7-/m0/s1
Topological polar surface area: 77.4
XLogP: 1.2
The molecule is a branched trisaccharide that is alpha-lactose in which the hydroxy group at position 2 of the glucopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. It derives from an alpha-lactose and an alpha-L-fucose.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](CO)O[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][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][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O15/c1-4-7(21)9(23)11(25)17(29-4)33-15-13(27)14(6(3-20)30-16(15)28)32-18-12(26)10(24)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10-,11-,12+,13-,14+,15+,16-,17-,18-/m0/s1
Topological polar surface area: 248.0
XLogP: -5.8
The molecule is an organoiodine compound that is iodobenzene substituted by methoxy group at psotion 2. It is an aromatic ether and an organoiodine compound.
IUPAC name: 1-iodo-2-methoxybenzene
SMILES: COc1ccccc1I
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][I]
InChI: InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
Topological polar surface area: 9.2
XLogP: 2.8
The molecule is a tetramethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a myricetin.
IUPAC name: 5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,7-dimethoxychromen-4-one
SMILES: COc1cc(O)c2c(=O)c(OC)c(-c3cc(O)c(OC)c(OC)c3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C19H18O8/c1-23-10-7-11(20)15-13(8-10)27-17(19(26-4)16(15)22)9-5-12(21)18(25-3)14(6-9)24-2/h5-8,20-21H,1-4H3
Topological polar surface area: 104.0
XLogP: 3.1
The molecule is a 7-oxo monocarboxylic acid anion. It derives from a nonanoate. It is a conjugate base of an 8-amino-7-oxononanoic acid.
IUPAC name: 8-amino-7-oxononanoate
SMILES: CC(N)C(=O)CCCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/p-1
Topological polar surface area: 83.2
XLogP: -1.5
The molecule is an optically active form of versiconal hemiacetal acetate having 2S,3S-configuration. It is a conjugate acid of a (2S,3S)-versiconal hemiacetal acetate(1-).
IUPAC name: 2-[(2S,3S)-2,4,6,8-tetrahydroxy-5,10-dioxo-2,3-dihydronaphtho[2,3-f][1]benzofuran-3-yl]ethyl acetate
SMILES: CC(=O)OCC[C@H]1c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)O[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C][C][C@H1][C][=C][Branch2][Ring1][S][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][#C][=O][O][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/t9-,20-/m0/s1
Topological polar surface area: 151.0
XLogP: 1.9
The molecule is a dTDP-sugar having D-ravidosamine as the sugar component. It derives from a D-ravidosamine. It is a conjugate acid of a dTDP-D-ravidosamine(1-).
IUPAC name: [(2R,3R,4S,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen 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@H](O)[C@H](N(C)C)[C@H]3O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][O][O][O][Ring2][Ring1][N][C][=Branch1][C][=O][N][=C][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1
Topological polar surface area: 234.0
XLogP: -6.3
The molecule is a ribonucleoside 5'-monophosphate having (2S)-2-amino-4-(6-methyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)butanoic acid as the nucleobase. It derives from a guanosine. It is a tautomer of a 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.
IUPAC name: (2S)-2-amino-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-methyl-9-oxo-5H-imidazo[1,2-a]purin-7-yl]butanoic acid
SMILES: Cc1nc2[nH]c3c(ncn3[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2c1CC[C@H](N)C(=O)O
SELFIES: [C][C][N][=C][NH1][C][=C][Branch2][Ring1][=N][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C][=Ring2][Ring1][#Branch2][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H23N6O10P/c1-6-8(3-2-7(18)16(27)28)23-14(26)10-13(21-17(23)20-6)22(5-19-10)15-12(25)11(24)9(33-15)4-32-34(29,30)31/h5,7,9,11-12,15,24-25H,2-4,18H2,1H3,(H,20,21)(H,27,28)(H2,29,30,31)/t7-,9+,11+,12+,15+/m0/s1
Topological polar surface area: 242.0
XLogP: -6.6