introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 2-amino-2-deoxy-D-glucopyranose 6-phosphate that has an alpha-configuration at the anomeric position. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from an alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine 6-phosphate(1-).
IUPAC name: [(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O
SELFIES: [N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1
Topological polar surface area: 163.0
XLogP: -6.8
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 an acetyl group to 50% of the O-6 positions of the GlcNAc residue. The structure provided is representative of that in Shigella flexneri serotype 2a and shows the repeating unit containing the acetyl group on the GlcNAc residue. 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)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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](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][=C][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][=Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring2][Branch2][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C34H57NO24/c1-8-16(39)20(43)23(46)31(51-8)59-29-22(45)17(40)9(2)52-34(29)58-28-25(48)33(53-10(3)26(28)56-32-24(47)21(44)18(41)13(6-36)55-32)57-27-15(35-11(4)37)30(49)54-14(19(27)42)7-50-12(5)38/h8-10,13-34,36,39-49H,6-7H2,1-5H3,(H,35,37)/t8-,9-,10-,13+,14+,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-/m0/s1
Topological polar surface area: 381.0
XLogP: -7.4
The molecule is an N-hydroxytetradecenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (9Z)-3-hydroxytetradec-9-enoyl. It has a role as a human urinary metabolite.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCC/C=C\CCCCCC(O)CC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC
SELFIES: [C][C][C][C][/C][=C][\C][C][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H73N2O7P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(41)35(33-46-47(43,44)45-31-30-39(3,4)5)38-37(42)32-34(40)28-26-24-22-20-15-13-11-9-7-2/h13,15,27,29,34-36,40-41H,6-12,14,16-26,28,30-33H2,1-5H3,(H-,38,42,43,44)/b15-13-,29-27+/t34?,35-,36+/m0/s1
Topological polar surface area: 128.0
XLogP: 8.9
The molecule is an inorganic sodium salt that is the monosodium salt of arsenic acid. It has a role as a carcinogenic agent. It contains an arsenate(1-).
IUPAC name: sodium;dihydrogen arsorate
SMILES: O=[As]([O-])(O)O.[Na+]
SELFIES: [O][=As][Branch1][C][O-1][Branch1][C][O][O].[Na+1]
InChI: InChI=1S/AsH3O4.Na/c2-1(3,4)5;/h(H3,2,3,4,5);/q;+1/p-1
Topological polar surface area: 80.6
The molecule is a piperazine-2-carboxylic acid having (R)-configuration. It is a conjugate acid of a (R)-piperazine-2-carboxylate. It is an enantiomer of a (S)-piperazine-2-carboxylic acid. It is a tautomer of a (R)-piperazine-2-carboxylic acid zwitterion.
IUPAC name: (2R)-piperazine-2-carboxylic acid
SMILES: O=C(O)[C@H]1CNCCN1
SELFIES: [O][=C][Branch1][C][O][C@H1][C][N][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1
Topological polar surface area: 61.4
XLogP: -3.5
The molecule is an alpha-amino-acid cation. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ornithinium(2+). It is a conjugate acid of an ornithine.
IUPAC name: 2,5-bis(azaniumyl)pentanoate
SMILES: NC(CCC[NH3+])C(=O)O
SELFIES: [N][C][Branch1][Branch1][C][C][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1
Topological polar surface area: 95.4
XLogP: -3.8
The molecule is an ammonium salt comprising equimolar amounts of chlorfenac(1-) anions and ammonium cations. An obsolete herbicide. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a chlorfenac(1-).
IUPAC name: azanium;2-(2,3,6-trichlorophenyl)acetate
SMILES: N.O=C(O)Cc1c(Cl)ccc(Cl)c1Cl
SELFIES: [N].[O][=C][Branch1][C][O][C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C8H5Cl3O2.H3N/c9-5-1-2-6(10)8(11)4(5)3-7(12)13;/h1-2H,3H2,(H,12,13);1H3
Topological polar surface area: 41.1
The molecule is a trimethoxyflavone that is tricin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a 3',5'-di-O-methyltricetin.
IUPAC name: 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromen-4-one
SMILES: COc1cc(O)c2c(=O)cc(-c3cc(OC)c(O)c(OC)c3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H16O7/c1-22-10-6-11(19)17-12(20)8-13(25-14(17)7-10)9-4-15(23-2)18(21)16(5-9)24-3/h4-8,19,21H,1-3H3
Topological polar surface area: 94.4
XLogP: 2.0
The molecule is a member of the class of indoles that is indoline with hydroxy substituents at positions 5 and 6. It has a role as a metabolite. It is a member of indoles and a member of catechols. It derives from a hydride of an indoline.
IUPAC name: 2,3-dihydro-1H-indole-5,6-diol
SMILES: Oc1cc2c(cc1O)NCC2
SELFIES: [O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][N][C][C][Ring1][Branch2]
InChI: InChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2
Topological polar surface area: 52.5
XLogP: 1.2
The molecule is a disaccharide derivative consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose residues joined by a (1->4) glycosidic bond. It is an enol, an oligosaccharide sulfate and a disaccharide derivative.
IUPAC name: (2R,3R,4R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: O=C(O)C1=C(O)[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]2COS(=O)(=O)O)O1
SELFIES: [O][=C][Branch1][C][O][C][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][Ring2][Ring1][=N]
InChI: InChI=1S/C12H19NO17S2/c14-4-3(13-31(21,22)23)11(20)28-2(1-27-32(24,25)26)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-5,7-8,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,7-,8-,11+,12-/m1/s1
Topological polar surface area: 313.0
XLogP: -5.0
The molecule is a combined intercalating and chelating reagent. The iron chelate, prepared by adding Fe(NH4)2(SO4)2, effects random oxidative cleavage of DNA in the presence of O2 and a reducing agent. This activity is useful as a footprinting probe. It has a role as a chelator.
IUPAC name: 2-[carboxymethyl-[2-[carboxymethyl-[2-[3-[4-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)anilino]propylamino]-2-oxoethyl]amino]ethyl]amino]acetate
SMILES: CN1C(=C2C=CC(=NCCC[N-]C(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)C=C2)c2cc([NH3+])ccc2-c2ccc(N)cc21
SELFIES: [C][N][C][=Branch2][Branch1][C][=C][C][=C][C][=Branch2][Ring2][=Branch1][=N][C][C][C][N-1][C][=Branch1][C][=O][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=C][C][=C][C][Branch1][C][NH3+1][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring2][Ring2][=C]
InChI: InChI=1S/C33H39N7O7/c1-38-28-16-23(35)6-10-26(28)25-9-5-22(34)15-27(25)33(38)21-3-7-24(8-4-21)36-11-2-12-37-29(41)17-39(18-30(42)43)13-14-40(19-31(44)45)20-32(46)47/h3-10,15-16H,2,11-14,17-20,34H2,1H3,(H6,35,36,37,41,42,43,44,45,46,47)
Topological polar surface area: 218.0
XLogP: -0.9
The molecule is a hexacosatetraenoate that is the conjugate base of (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid.
IUPAC name: (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=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][=Branch1][C][=O][O-1]
InChI: InChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-25H2,1H3,(H,27,28)/p-1/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 40.1
XLogP: 10.2
The molecule is a single-stranded DNA oligonucleotide composed of three deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by a 5'-phosphate. It contains a dTMP 3'-end residue, a dTMP 5'-end residue and a thymidine 5'-monophosphate residue.
IUPAC name: [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][#Branch1][=N][C@H1][C][C@H1][Branch2][=Branch1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Branch1][Ring2][C][=Branch1][C][=O][N][=C][Ring2][Branch1][O][O]
InChI: InChI=1S/C30H41N6O22P3/c1-13-7-34(28(41)31-25(13)38)22-4-16(37)19(54-22)10-52-60(47,48)58-18-6-24(36-9-15(3)27(40)33-30(36)43)56-21(18)12-53-61(49,50)57-17-5-23(55-20(17)11-51-59(44,45)46)35-8-14(2)26(39)32-29(35)42/h7-9,16-24,37H,4-6,10-12H2,1-3H3,(H,47,48)(H,49,50)(H,31,38,41)(H,32,39,42)(H,33,40,43)(H2,44,45,46)/t16-,17-,18-,19+,20+,21+,22+,23+,24+/m0/s1
Topological polar surface area: 374.0
XLogP: -5.8
The molecule is a pinene that is bicyclo[3.1.1]hept-2-ene substituted by methyl groups at positions 2, 6 and 6 respectively. It has a role as a plant metabolite.
IUPAC name: 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
SMILES: CC1=CCC2CC1C2(C)C
SELFIES: [C][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C]
InChI: InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
Topological polar surface area: 0.0
XLogP: 2.8
The molecule is a 3-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodotriacontanoic acid (3-oxolacceroic acid). It has a role as a human metabolite. It is a 3-oxo-fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a dotriacontanoic acid. It is a conjugate acid of a 3-oxodotriacontanoyl-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-oxodotriacontanethioate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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][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/C53H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-40,42,46-48,52,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/t42-,46-,47-,48+,52-/m1/s1
Topological polar surface area: 406.0
XLogP: 9.1
The molecule is a tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol, a tetracyclic diterpenoid and a methyl ester.
IUPAC name: methyl (4aR,5S,6aR,7S,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
SMILES: COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1C[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CCC(=O)[C@]21C
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][O][C][=Ring1][Branch1][C][C@H1][C@H1][Ring1][=Branch2][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C@][Ring2][Ring1][C][Ring1][#Branch2][C]
InChI: InChI=1S/C23H30O7/c1-12(24)30-18-10-14-15(11-16-13(7-9-29-16)19(14)20(26)28-5)22(4)17(25)6-8-21(2,3)23(18,22)27/h7,9,14-15,18-19,27H,6,8,10-11H2,1-5H3/t14-,15+,18+,19-,22+,23-/m1/s1
Topological polar surface area: 103.0
XLogP: 2.1
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid substituted by a hydroxy group at position 2. It has a role as a human metabolite. It derives from an acrylic acid.
IUPAC name: 2-hydroxyprop-2-enoic acid
SMILES: C=C(O)C(=O)O
SELFIES: [C][=C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H4O3/c1-2(4)3(5)6/h4H,1H2,(H,5,6)
Topological polar surface area: 57.5
XLogP: 0.2
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-phosphate; major species at pH 7.3. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-phosphate.
IUPAC name: [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]oxy-methylphosphinate
SMILES: CP(=O)([O-])O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
SELFIES: [C][P][=Branch1][C][=O][Branch1][C][O-1][O][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]
InChI: InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/p-3/t3-,4-,5-,6-/m1/s1
Topological polar surface area: 172.0
XLogP: -4.5
The molecule is a C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine with the anomeric oxygen replaced by a methylylidene group. It has a role as a ceramide allergen.
IUPAC name: N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadec-1-en-3-yl]-8-phenyloctanamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](/C=C/[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCc1ccccc1
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][=C][/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][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C39H67NO8/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-32(42)36(44)31(27-28-33-37(45)39(47)38(46)34(29-41)48-33)40-35(43)26-21-15-12-13-17-22-30-23-18-16-19-24-30/h16,18-19,23-24,27-28,31-34,36-39,41-42,44-47H,2-15,17,20-22,25-26,29H2,1H3,(H,40,43)/b28-27+/t31-,32+,33+,34+,36-,37-,38-,39+/m0/s1
Topological polar surface area: 160.0
XLogP: 8.0
The molecule is a cobalt corrinoid that is precorrin-8 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. It derives from a precorrin-8X. It is a conjugate acid of a cobalt-precorrin-8(6-).
IUPAC name: cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoic acid
SMILES: CC1=C2[N-][C@@](C)([C@@H]3N=C(C(C)C4=N[C@@](C)(CC5=C(CCC(=O)O)[C@](C)(CC(=O)O)C1=N5)C(C)=C4CCC(=O)O)[C@](C)(CCC(=O)O)[C@H]3CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]2CCC(=O)O.[Co]
SELFIES: [C][C][=C][N-1][C@@][Branch1][C][C][Branch2][#Branch1][=Branch2][C@@H1][N][=C][Branch2][Branch1][N][C][Branch1][C][C][C][=N][C@@][Branch1][C][C][Branch2][Ring1][S][C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][=N][=N][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][C@][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][Ring2][Ring2][=Branch2][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Branch1][Branch2][C][C][C][=Branch1][C][=O][O].[Co]
InChI: InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/p-1/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1
Topological polar surface area: 299.0
The molecule is a brassinosteroid that is 24-epi-cathasterone on which the hydroxy hydrogen at position 22 has been replaced by a sulfo group. It has a role as a Brassica napus metabolite. It is a 3alpha-hydroxy steroid, a brassinosteroid, a 6-oxo steroid and a steroid sulfate.
IUPAC name: [(2S,3S,5S)-2-[(3S,5S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-yl] hydrogen sulfate
SMILES: CC(C)[C@@H](C)C[C@H](OS(=O)(=O)O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C28H48O6S/c1-16(2)17(3)13-26(34-35(31,32)33)18(4)21-7-8-22-20-15-25(30)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-24,26,29H,7-15H2,1-6H3,(H,31,32,33)/t17-,18-,19-,20-,21+,22-,23-,24+,26-,27+,28+/m0/s1
Topological polar surface area: 109.0
XLogP: 6.3
The molecule is a cholestanoid that is cholestanol which is substituted by a hydroxy group at position 26 and has R-configuration at position 25. It is a cholestanoid, a 3beta-hydroxy steroid and a 26-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol.
IUPAC name: (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@@H1][Branch1][Ring1][C][O][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H48O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h18-25,28-29H,5-17H2,1-4H3/t18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
Topological polar surface area: 40.5
XLogP: 8.0
The molecule is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of heptanoic acid with the hydroxy group of all-trans-retinol. It derives from a heptanoic acid.
IUPAC name: [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] heptanoate
SMILES: CCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
SELFIES: [C][C][C][C][C][C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C27H42O2/c1-7-8-9-10-16-26(28)29-21-19-23(3)14-11-13-22(2)17-18-25-24(4)15-12-20-27(25,5)6/h11,13-14,17-19H,7-10,12,15-16,20-21H2,1-6H3/b14-11+,18-17+,22-13+,23-19+
Topological polar surface area: 26.3
XLogP: 8.7
The molecule is the D-enantiomer of xylulose. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an enantiomer of a L-xylulose.
IUPAC name: (3S,4R)-1,3,4,5-tetrahydroxypentan-2-one
SMILES: O=C(CO)[C@@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1
Topological polar surface area: 98.0
XLogP: -2.6
The molecule is a benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of hexadecan-1-ol. It has a role as a bacterial xenobiotic metabolite. It derives from a hexadecan-1-ol and a benzoic acid.
IUPAC name: hexadecyl benzoate
SMILES: CCCCCCCCCCCCCCCCOC(=O)c1ccccc1
SELFIES: [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][Ring1][=Branch1]
InChI: InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24)22-19-16-15-17-20-22/h15-17,19-20H,2-14,18,21H2,1H3
Topological polar surface area: 26.3
XLogP: 10.0