introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a thia-glucosinolic acid that is glucoberteroin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. It derives from a pentylglucosinolic acid and a glucoberteroin.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfinyl-N-sulfooxyhexanimidothioate
SMILES: CS(=O)CCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][S][=Branch1][C][=O][C][C][C][C][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O][S][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/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/b14-9-/t8-,10-,11+,12-,13+,26?/m1/s1
Topological polar surface area: 236.0
XLogP: -1.7
The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and (11Z)-octadecenoyl respectively. It has a role as a human metabolite. It derives from an all-cis-8,11,14,17-icosatetraenoic acid and a cis-vaccenic acid.
IUPAC name: [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC/C=C\CCCCCC
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][C][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][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/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22-23,39,42-47,50-54H,3-4,6,8-10,12,15,18,20-21,24-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,16-14-,19-17-,23-22-/t39-,42?,43-,44+,45-,46-,47?/m1/s1
Topological polar surface area: 210.0
XLogP: 9.6
The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-2(2-).
IUPAC name: dipotassium;(2Z)-2-[(2E,4E)-5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonate
SMILES: CC[N+]1=C(C=CC=CC=C2N(CCCCS(=O)(=O)[O-])c3ccc(C(=O)[O-])cc3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc21.[K+].[K+]
SELFIES: [C][C][N+1][=C][Branch2][Ring2][=N][C][=C][C][=C][C][=C][N][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring2][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][Ring1][=C].[K+1].[K+1]
InChI: InChI=1S/C36H40N2O11S3.2K/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43;;/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2
Topological polar surface area: 240.0
The molecule is an alpha-amino-acid cation obtained by protonation of the imidazole ring of ergothioneine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an ergothioneine.
IUPAC name: (2S)-3-(2-sulfanyl-1H-imidazol-3-ium-5-yl)-2-(trimethylazaniumyl)propanoate
SMILES: C[N+](C)(C)[C@@H](Cc1cnc(S)[nH]1)C(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][N][C][C][=C][N][=C][Branch1][C][S][NH1][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
Topological polar surface area: 71.1
XLogP: 1.4
The molecule is a member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the R enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of beta-carbolines and a secondary alcohol. It derives from a hydride of a beta-carboline.
IUPAC name: (1R)-1-(9H-pyrido[3,4-b]indol-1-yl)ethanol
SMILES: C[C@@H](O)c1nccc2c1[nH]c1ccccc12
SELFIES: [C][C@@H1][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
InChI: InChI=1S/C13H12N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-8,15-16H,1H3/t8-/m1/s1
Topological polar surface area: 48.9
XLogP: 1.9
The molecule is a linear amino trisaccharide that consists of three 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is a carbohydrate acid derivative and an amino trisaccharide.
IUPAC name: (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-carboxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid
SMILES: CC(=O)O[C@@H]1[C@@H](N=C(C)O)[C@@H](O)O[C@H](C(=O)O)[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](OC(C)=O)[C@H]2N=C(C)O)[C@H](OC(C)=O)[C@H]1N=C(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][=C][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring2][C][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring1][=C][N][=C][Branch1][C][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][S][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C30H41N3O22/c1-7(34)31-13-18(49-11(5)38)21(23(26(43)44)51-28(13)47)53-30-15(33-9(3)36)19(50-12(6)39)22(24(55-30)27(45)46)54-29-14(32-8(2)35)17(48-10(4)37)16(40)20(52-29)25(41)42/h13-24,28-30,40,47H,1-6H3,(H,31,34)(H,32,35)(H,33,36)(H,41,42)(H,43,44)(H,45,46)/t13-,14-,15-,16-,17-,18-,19-,20+,21-,22-,23+,24+,28+,29-,30+/m1/s1
Topological polar surface area: 365.0
XLogP: -4.4
The molecule is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae.
IUPAC name: (2R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-4-phosphonooxyoxane-2-carboxylic acid
SMILES: N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2N)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch2][=Branch1][=Branch1][C][O][C@@H1][O][C@H1][Branch2][Ring2][=Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][S][O]
InChI: InChI=1S/C20H39N2O25P3/c21-9-13(27)11(25)7(42-18(9)47-50(37,38)39)3-40-17-10(22)14(28)16(46-49(34,35)36)8(43-17)4-41-20(19(29)30)1-6(45-48(31,32)33)12(26)15(44-20)5(24)2-23/h5-18,23-28H,1-4,21-22H2,(H,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,20-/m1/s1
Topological polar surface area: 457.0
XLogP: -15.5
The molecule is an enyne that is (4E,13Z,19Z,30E)-tetratriaconta-4,13,19,30-tetraene-1,33-diyne substituted by hydroxy groups at positions 3 and 32 (the 3R,32R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.
IUPAC name: (3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol
SMILES: C#C[C@H](O)/C=C/CCCCCCC/C=C\CCCC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C
SELFIES: [C][#C][C@H1][Branch1][C][O][/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@@H1][Branch1][C][O][C][#C]
InChI: InChI=1S/C34H54O2/c1-3-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(36)4-2/h1-2,7,9,12,14,29-36H,5-6,8,10-11,13,15-28H2/b9-7-,14-12-,31-29+,32-30+/t33-,34-/m0/s1
Topological polar surface area: 40.5
XLogP: 11.1
The molecule is an imidazolidine-2,4-dione substituted by a hydroxymethyl group at position 1 and two methyl groups at position 5. It is approved by the FDA for use as an adjuvant in the bleaching of recycled paper and board used in food packaging, and is also a decomposition product of DMDM hydantoin, a preservative and antimicrobial agent used in cosmetics and personal care products. It has a role as an antimicrobial agent. It is an imidazolidine-2,4-dione and a hemiaminal.
IUPAC name: 1-(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione
SMILES: CC1(C)C(O)=NC(=O)N1CO
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Ring1][Branch2][C][O]
InChI: InChI=1S/C6H10N2O3/c1-6(2)4(10)7-5(11)8(6)3-9/h9H,3H2,1-2H3,(H,7,10,11)
Topological polar surface area: 69.6
XLogP: -0.3
The molecule is a steroid saponin that is beta-sitosterol substituted by a 3-O-hexacosanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Acer okamotoanum, it exhibits anti-complement activity. It has a role as a plant metabolite. It is a steroid saponin, a monosaccharide derivative and a beta-D-glucoside. It derives from a sitosterol and a hexacosanoic acid. It derives from a hydride of a stigmastane.
IUPAC name: [(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)O[C@H](CO)[C@H]1O
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][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][=Branch2][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][=Branch2][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][P][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][Ring1][C][C][C][Branch1][C][C][C][C@@][Ring1][#C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][Ring2][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=N][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C61H110O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-55(63)68-58-56(64)54(44-62)67-59(57(58)65)66-49-39-41-60(6)48(43-49)35-36-50-52-38-37-51(61(52,7)42-40-53(50)60)46(5)33-34-47(9-2)45(3)4/h35,45-47,49-54,56-59,62,64-65H,8-34,36-44H2,1-7H3/t46-,47-,49+,50+,51-,52+,53+,54-,56-,57-,58+,59-,60+,61-/m1/s1
Topological polar surface area: 105.0
XLogP: 21.1
The molecule is a polyketide that is 1-ethyl-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalene in which one of the methyl hydrogens from the ethyl group is replaced by a 4-hydroxy-6-ketopyran-2-yl group. It has a role as an anticholesteremic drug, an Aspergillus metabolite and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a polyketide, a secondary alcohol, a member of 2-pyranones and a member of hexahydronaphthalenes.
IUPAC name: (4R,6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILES: C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2CC1
SELFIES: [C][C@H1][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3/t12-,13+,15-,16-,17+,18+/m1/s1
Topological polar surface area: 46.5
XLogP: 3.6
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of formic acid. It has a role as an Escherichia coli metabolite. It derives from a formic acid. It is a conjugate acid of a formyl-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] methanethioate
SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC=O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=O]
InChI: InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17+,21-/m1/s1
Topological polar surface area: 389.0
XLogP: -5.6
The molecule is a organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate groups of ADP-5-ethyl-4-methylthiazole-2-carboxylic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It derives from an ADP(3-). It is a conjugate base of an ADP-5-ethyl-4-methylthiazole-2-carboxylic acid.
IUPAC name: 5-[2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxyethyl]-4-methyl-1,3-thiazole-2-carboxylate
SMILES: Cc1nc(C(=O)[O-])sc1CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][C][=Ring1][Branch2][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][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]
InChI: InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1
Topological polar surface area: 309.0
XLogP: -2.3
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 (11Z)-eicosenoic acid. It is a long-chain fatty acyl-CoA, a Delta(11)-fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-eicosenoyl-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] (Z)-icos-11-enethioate
SMILES: CCCCCCCC/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][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/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b12-11-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 389.0
XLogP: 2.9
The molecule is an inorganic sodium salt comprised of a diphosphate(4-) anion and four sodium(1+) cations. More commonly known as tetrasodium pyrophosphate, it finds much use in the food industry as an emulsifier and in dental hygiene as a calcium-chelating salt. It has a role as a food emulsifier and a chelator. It contains a diphosphate(4-).
IUPAC name: tetrasodium;phosphonato phosphate
SMILES: O=P([O-])([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[Na+1].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/4Na.H4O7P2/c;;;;1-8(2,3)7-9(4,5)6/h;;;;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4
Topological polar surface area: 136.0
The molecule is an inositol inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as myristoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 34:0(1-).
IUPAC name: [(2S,3R)-3-hydroxy-2-(tetradecanoylamino)icosyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H80NO11P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-33(42)32(41-34(43)30-28-26-24-22-19-14-12-10-8-6-4-2)31-51-53(49,50)52-40-38(47)36(45)35(44)37(46)39(40)48/h32-33,35-40,42,44-48H,3-31H2,1-2H3,(H,41,43)(H,49,50)/p-1/t32-,33+,35?,36-,37+,38+,39+,40?/m0/s1
Topological polar surface area: 209.0
XLogP: 9.5
The molecule is a primary amino compound that is tert-butylamine in which one hydrogen attached to each methyl group is replaced by a hydroxy group. A compound widely used as a biological buffer substance in the pH range 7--9; pKa = 8.3 at 20 鈩? pKa = 7.82 at 37 鈩? It has a role as a buffer. It is a triol and a primary amino compound. It is a conjugate base of a member of Htris.
IUPAC name: 2-amino-2-(hydroxymethyl)propane-1,3-diol
SMILES: NC(CO)(CO)CO
SELFIES: [N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
Topological polar surface area: 86.7
XLogP: -2.9
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (12R)-12-hydroxytridecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#22 and a (12R)-12-hydroxytridecanoic acid.
IUPAC name: (12R)-12-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxytridecanoic acid
SMILES: C[C@H](CCCCCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O
SELFIES: [C][C@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C28H41NO7/c1-19(13-9-7-5-3-4-6-8-10-16-26(31)32)34-28-24(30)17-25(20(2)35-28)36-27(33)22-18-29-23-15-12-11-14-21(22)23/h11-12,14-15,18-20,24-25,28-30H,3-10,13,16-17H2,1-2H3,(H,31,32)/t19-,20+,24-,25-,28-/m1/s1
Topological polar surface area: 118.0
XLogP: 6.0
The molecule is an organosilicon compound that is silane in which the hydrogens have been replaced by three methyl and one ethyl group.
IUPAC name: ethyl(trimethyl)silane
SMILES: CC[Si](C)(C)C
SELFIES: [C][C][Si][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C5H14Si/c1-5-6(2,3)4/h5H2,1-4H3
Topological polar surface area: 0.0
The molecule is the leukotriene anion that is the dianion of leukotriene C4 arising from deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group. It has a role as a human metabolite. It is a peptide anion and a leukotriene anion. It is a conjugate base of a leukotriene C4.
IUPAC name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch2][Ring1][P][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-2/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1
Topological polar surface area: 252.0
XLogP: 2.6
The molecule is a synthetic glucocorticoid drug that is particularly effective as an immunosuppressant, and affects virtually all of the immune system. Prednisone is a prodrug that is converted by the liver into prednisolone (a beta-hydroxy group instead of the oxo group at position 11), which is the active drug and also a steroid. It has a role as a prodrug, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent and an adrenergic agent. It is a 20-oxo steroid, an 11-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.
IUPAC name: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
SELFIES: [C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][=Branch1][C][=O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
Topological polar surface area: 91.7
XLogP: 1.5
The molecule is a ketoaldonate and a member of fuconates. It derives from a L-fuconate. It is a conjugate base of a 2-dehydro-3-deoxy-L-fuconic acid.
IUPAC name: (4S,5S)-4,5-dihydroxy-2-oxohexanoate
SMILES: C[C@H](O)[C@@H](O)CC(=O)C(=O)[O-]
SELFIES: [C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m0/s1
Topological polar surface area: 97.7
XLogP: -0.6