introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is an organic iodide salt and a Cy5 dye. It contains a C5-indocyanine cation.
IUPAC name: (2Z)-1-ethyl-2-[(2E,4Z)-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole;iodide
SMILES: CCN1C(=CC=CC=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
SELFIES: [C][C][N][C][=Branch2][Ring1][O][=C][C][=C][C][=C][C][=N+1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N].[I-1]
InChI: InChI=1S/C29H35N2.HI/c1-7-30-24-18-14-12-16-22(24)28(3,4)26(30)20-10-9-11-21-27-29(5,6)23-17-13-15-19-25(23)31(27)8-2;/h9-21H,7-8H2,1-6H3;1H/q+1;/p-1
Topological polar surface area: 6.2
The molecule is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2,3-OH-26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-).
IUPAC name: [(2S,3S)-2-(2,3-dihydroxyhexacosanoylamino)-3,4-dihydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
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][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C56H110NO19P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(60)45(62)55(70)57-40(44(61)41(59)36-34-32-30-28-26-16-14-12-10-8-6-4-2)39-73-77(71,72)76-54-51(68)49(66)48(65)50(67)53(54)75-56-52(69)47(64)46(63)43(38-58)74-56/h40-54,56,58-69H,3-39H2,1-2H3,(H,57,70)(H,71,72)/t40-,41?,42?,43+,44-,45?,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1
Topological polar surface area: 346.0
XLogP: 10.3
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide.
IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-5-[hydroxy(sulfoniumylidene)methyl]-4H-pyridin-1-ium-4-ide-3-carbothioate;nickel
SMILES: O=C(S)C1=C=C(C(=O)S)[CH-][N+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)=C1.[Ni]
SELFIES: [O][=C][Branch1][C][S][C][=C][=C][Branch1][=Branch1][C][=Branch1][C][=O][S][CH1-1][N+1][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][=C][Ring2][Ring1][=Branch1].[Ni]
InChI: InChI=1S/C12H14NO9PS2.Ni/c14-8-7(4-21-23(18,19)20)22-10(9(8)15)13-2-5(11(16)24)1-6(3-13)12(17)25;/h2-3,7-10,14-15H,4H2,(H,16,24)(H,17,25)(H2,18,19,20);/p-2/t7-,8-,9-,10-;/m1./s1
Topological polar surface area: 196.0
The molecule is a monocarboxylic acid anion that is the conjugate base of biotin sulfoxide; major species at pH 7.3. It derives from a biotinate. It is a conjugate base of a biotin sulfoxide.
IUPAC name: 5-[(3aS,4S,6aR)-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILES: O=C([O-])CCCC[C@H]1[C@H]2NC(O)=N[C@H]2CS1=O
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C@H1][C@H1][N][C][Branch1][C][O][=N][C@H1][Ring1][=Branch1][C][S][Ring1][=Branch2][=O]
InChI: InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-,17?/m0/s1
Topological polar surface area: 118.0
XLogP: -0.7
The molecule is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Trp, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic.
IUPAC name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3-benzyl-15,24,27-tris(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
SMILES: CC(C)C[C@@H]1N=C(O)[C@H](CCCN)N=C(O)[C@H](C(C)C)N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H](Cc2c[nH]c3ccccc23)N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C1O
SELFIES: [C][C][Branch1][C][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][Branch1][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][#Branch1][#C][O]
InChI: InChI=1S/C72H90N16O12/c1-39(2)30-53-65(93)86-58(31-41-16-6-5-7-17-41)72(100)88-29-15-25-59(88)70(98)85-55(33-43-37-77-49-22-12-9-19-46(43)49)67(95)83-54(32-42-36-76-48-21-11-8-18-45(42)48)66(94)84-57(35-61(75)90)68(96)79-52(26-27-60(74)89)64(92)82-56(34-44-38-78-50-23-13-10-20-47(44)50)69(97)87-62(40(3)4)71(99)80-51(24-14-28-73)63(91)81-53/h5-13,16-23,36-40,51-59,62,76-78H,14-15,24-35,73H2,1-4H3,(H2,74,89)(H2,75,90)(H,79,96)(H,80,99)(H,81,91)(H,82,92)(H,83,95)(H,84,94)(H,85,98)(H,86,93)(H,87,97)/t51-,52-,53-,54+,55-,56-,57-,58+,59-,62-/m0/s1
Topological polar surface area: 442.0
XLogP: 3.5
The molecule is a triply-charged organic cation obtained by protonation of all three amino groups of aminopropylcadaverine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an aminopropylcadaverine.
IUPAC name: 5-azaniumylpentyl(3-azaniumylpropyl)azanium
SMILES: [NH3+]CCCCC[NH2+]CCC[NH3+]
SELFIES: [NH3+1][C][C][C][C][C][NH2+1][C][C][C][NH3+1]
InChI: InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2/p+3
Topological polar surface area: 71.9
XLogP: -0.7
The molecule is a polyketide that is anthrone bearing four hydroxy substituents at positions 1, 3, 6 and 8 as well as a hexanoyl substituent at position 2. It has a role as a fungal metabolite. It is a member of anthracenes, a cyclic ketone and a polyketide. It derives from an anthrone. It is a conjugate acid of a norsolorinate anthrone(2-) and a norsolorinic acid anthrone(1-).
IUPAC name: 2-hexanoyl-1,3,6,8-tetrahydroxy-10H-anthracen-9-one
SMILES: CCCCCC(=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][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]
InChI: InChI=1S/C20H20O6/c1-2-3-4-5-13(22)18-14(23)8-11-6-10-7-12(21)9-15(24)16(10)19(25)17(11)20(18)26/h7-9,21,23-24,26H,2-6H2,1H3
Topological polar surface area: 115.0
XLogP: 4.6
The molecule is a trihydroxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii and Athroisma proteiforme. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an antineoplastic agent and a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone.
IUPAC name: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one
SMILES: COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][O][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][#C][O][C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3
Topological polar surface area: 115.0
XLogP: 2.8
The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by 6-methylpyridin-2-yl and pyridin-4-ylnitrilo groups, respectively. It is an ALK5 and PKN3 kinase inhibitor. It has a role as an EC 2.7.11.30 (receptor protein serine/threonine kinase) inhibitor and an EC 2.7.11.13 (protein kinase C) inhibitor. It is a member of quinazolines, a member of pyridines, a secondary amino compound, an aromatic amine and a member of methylpyridines.
IUPAC name: 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine
SMILES: Cc1cccc(-c2nc(N=c3cc[nH]cc3)c3ccccc3n2)n1
SELFIES: [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][#Branch2][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][=N][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)
Topological polar surface area: 63.6
XLogP: 3.4
The molecule is a fluoride salt having ammonium (NH4+) as the counterion. It is an ammonium salt and a fluoride salt.
IUPAC name: azanium;fluoride
SMILES: F.N
SELFIES: [F].[N]
InChI: InChI=1S/FH.H3N/h1H;1H3
Topological polar surface area: 1.0
The molecule is the dipeptide obtained by condensation of N-benzoyl-L-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancreas. It has a role as a diagnostic agent, an indicator and a reagent.
IUPAC name: 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid
SMILES: O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)N=C(O)c2ccccc2)cc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O]
InChI: InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1
Topological polar surface area: 116.0
XLogP: 3.3
The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl groups are both specified as oleoyl; major species at pH 7.3. It is a N-acylphosphatidylethanolamine(1-) and a N-arachidonoyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine(1-). It is a conjugate base of a N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC([O-])=NCCOP(=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][C][C][Branch1][C][O-1][=N][C][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/C61H108NO9P/c1-4-7-10-13-16-19-22-25-28-29-32-33-36-39-42-45-48-51-59(63)62-54-55-69-72(66,67)70-57-58(71-61(65)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)56-68-60(64)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h16,19,25-28,30-33,39,42,58H,4-15,17-18,20-24,29,34-38,40-41,43-57H2,1-3H3,(H,62,63)(H,66,67)/p-1/b19-16-,28-25-,30-26-,31-27-,33-32-,42-39-/t58-/m1/s1
Topological polar surface area: 140.0
XLogP: 19.5
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of ajmalicine. The major species at pH 7.3. It is a conjugate acid of an ajmalicine.
IUPAC name: methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
SMILES: COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCC4=C([NH2+]c5ccccc54)[C@@H]3C[C@H]12
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][O][C@@H1][Branch1][C][C][C@H1][C][N][C][C][C][=C][Branch1][N][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@@H1][Ring1][=N][C][C@H1][Ring2][Ring1][=Branch1][Ring1][P]
InChI: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16+,19-/m0/s1
Topological polar surface area: 55.8
XLogP: 2.7
The molecule is a monovalent inorganic anion that consists of orthotelluric acid where one of the six OH groups has been deprotonated. It is an orthotellurate ion and a monovalent inorganic anion. It is a conjugate base of an orthotelluric acid. It is a conjugate acid of an orthotellurate(2-).
SMILES: [O-][Te](O)(O)(O)(O)O
SELFIES: [O-1][Te][Branch1][C][O][Branch1][C][O][Branch1][C][O][Branch1][C][O][O]
InChI: InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-1
Topological polar surface area: 124.0
The molecule is a member of the class of prostaglandins D that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,9alpha,13E,15S- stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a prostaglandin D2(1-).
IUPAC name: (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
Topological polar surface area: 94.8
XLogP: 2.6
The molecule is a phenolate anion that is the conjugate base of 2'-O-methyllicodione, obtained by deprotonation of the phenolic hydroxy group at position 4; major species at pH 7.3. It is a conjugate base of a 2'-O-methyllicodione.
IUPAC name: 4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate
SMILES: COc1cc(O)ccc1C(=O)CC(=O)c1ccc([O-])cc1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3/p-1
Topological polar surface area: 86.7
XLogP: 3.0
The molecule is the pteridine that is lumazine substituted with a methyl group at C-6, a hydroxy group at C-7 and a 1-D-ribityl group at N-8. It has a role as an EC 2.5.1.9 (riboflavin synthase) inhibitor. It derives from a lumazine and a ribitol.
IUPAC name: 6-methyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione
SMILES: Cc1nc2c(O)nc(O)nc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O
SELFIES: [C][C][=N][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][Ring2][Ring1][Branch1][=O]
InChI: InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)/t5-,6+,8-/m0/s1
Topological polar surface area: 172.0
XLogP: -4.1
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (15R)-15-hydroxypalmitic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (15R)-15-hydroxypalmitic acid. It is a conjugate acid of an ascr#28(1-).
IUPAC name: 15-(3,5-dihydroxy-6-methyloxan-2-yl)oxyhexadecanoic acid
SMILES: CC(CCCCCCCCCCCCCC(=O)O)OC1OC(C)C(O)CC1O
SELFIES: [C][C][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][C][Ring1][Branch2][O]
InChI: InChI=1S/C22H42O6/c1-17(27-22-20(24)16-19(23)18(2)28-22)14-12-10-8-6-4-3-5-7-9-11-13-15-21(25)26/h17-20,22-24H,3-16H2,1-2H3,(H,25,26)
Topological polar surface area: 96.2
XLogP: 5.3
The molecule is a nucleotide-sugar oxoanion that is the conjugate base of UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine, having an anionic diphosphate function and a protonated primary amino group. It is a conjugate base of an UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine.
IUPAC name: [(3R,4R,5S,6R)-3-azaniumyl-5-hydroxy-6-(hydroxymethyl)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@@H1][Ring2][Ring2][C][N]
InChI: InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17?,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1
Topological polar surface area: 331.0
XLogP: -1.6
The molecule is a glycosylglucose derivative that consists of 6-sulfated beta-D-glucose with a beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate.
IUPAC name: [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
SMILES: O=S(=O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][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][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/C12H22O14S/c13-1-3-5(14)6(15)9(18)12(25-3)26-10-4(2-23-27(20,21)22)24-11(19)8(17)7(10)16/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
Topological polar surface area: 241.0
XLogP: -5.1
The molecule is a dihydroxybenzoate that is the conjugate base of cannabigerolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabigerolic acid.
IUPAC name: 2-carboxy-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-pentylphenolate
SMILES: CCCCCc1cc([O-])c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O
SELFIES: [C][C][C][C][C][C][=C][C][Branch1][C][O-1][=C][Branch1][#C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/p-1/b16-12+
Topological polar surface area: 80.6
XLogP: 8.1
The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 25. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol.
IUPAC name: (2S)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,4,6-triol
SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)CC(O)CC(C)(C)O
SELFIES: [C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][O]
InChI: InChI=1S/C27H44O4/c1-18-8-11-21(28)15-20(18)10-9-19-7-6-14-26(4)23(19)12-13-24(26)27(5,31)17-22(29)16-25(2,3)30/h9-10,21-24,28-31H,1,6-8,11-17H2,2-5H3/b19-9+,20-10-/t21-,22?,23-,24-,26-,27-/m0/s1
Topological polar surface area: 80.9
XLogP: 3.6
The molecule is an aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an anthranilic acid.
IUPAC name: 2-aminobenzoate
SMILES: Nc1ccccc1C(=O)[O-]
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1
Topological polar surface area: 66.2
XLogP: 1.9
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amino group of ethyl N-pyridin-2-yl-beta-alaninate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an anticoagulant, a prodrug and an EC 3.4.21.5 (thrombin) inhibitor. It is a member of benzimidazoles, an aromatic amide, a carboxylic ester, a carboxamidine, a member of pyridines and a beta-alanine derivative. It derives from a dabigatran. It is a conjugate base of a dabigatran etexilate(1+).
IUPAC name: ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILES: CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
SELFIES: [C][C][C][C][C][C][O][C][=Branch1][C][=O][N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring2][=C][N][C][C][=N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][C][=C][Ring2][Ring2][C]
InChI: InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
Topological polar surface area: 154.0
XLogP: 5.7
The molecule is an S-conjugate that is the S-cyano(1H-indol-3-yl)methyl derivative of L-cysteine. It has a role as a plant metabolite. It is a S-conjugate, a member of indoles, a nitrile and a L-cysteine thioether. It derives from an indole-3-acetonitrile. It is a tautomer of a L-Cys(IAN) zwitterion.
IUPAC name: (2R)-2-amino-3-[cyano(1H-indol-3-yl)methyl]sulfanylpropanoic acid
SMILES: N#CC(SC[C@H](N)C(=O)O)c1c[nH]c2ccccc12
SELFIES: [N][#C][C][Branch1][N][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C13H13N3O2S/c14-5-12(19-7-10(15)13(17)18)9-6-16-11-4-2-1-3-8(9)11/h1-4,6,10,12,16H,7,15H2,(H,17,18)/t10-,12?/m0/s1
Topological polar surface area: 128.0
XLogP: -1.1