introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has a role as a plant metabolite. It derives from a nonanedioic acid.
IUPAC name: [(2R)-3-(8-carboxyoctanoyloxy)-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)COC(=O)CCCCCCCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H34NO9P/c1-18(2,3)11-12-26-28(23,24)27-14-15(19)13-25-17(22)10-8-6-4-5-7-9-16(20)21/h15,19H,4-14H2,1-3H3,(H-,20,21,23,24)/t15-/m1/s1
Topological polar surface area: 142.0
XLogP: 0.0
The molecule is a nonclassic icosanoid that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid carrying two hydroxy groups at positions 5 and 12 as well as an oxo group at position 18. It has a role as a human xenobiotic metabolite. It is a nonclassic icosanoid, a long-chain fatty acid, an oxo fatty acid, an enone and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 18-oxoresolvin E1(1-).
IUPAC name: (5S,6Z,8E,10E,12R,14Z,16E)-5,12-dihydroxy-18-oxoicosa-6,8,10,14,16-pentaenoic acid
SMILES: CCC(=O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][=Branch1][C][=O][/C][=C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H28O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,18-19,22-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t18-,19+/m0/s1
Topological polar surface area: 94.8
XLogP: 2.3
The molecule is an alkene that is pent-1-ene carrying a methyl group at position 2. It has a role as a human metabolite. It is an alkene and a volatile organic compound. It derives from a hydride of a pentane.
IUPAC name: 2-methylpent-1-ene
SMILES: C=C(C)CCC
SELFIES: [C][=C][Branch1][C][C][C][C][C]
InChI: InChI=1S/C6H12/c1-4-5-6(2)3/h2,4-5H2,1,3H3
Topological polar surface area: 0.0
XLogP: 3.0
The molecule is a disaccharide derivative consisting of alpha-L-rhamnose having a 3,6-di-O-methyl-beta-D-glucosyl residue attached at the 4-position; corresponds to the carbohydrate portion of synthetic antigens containing the Mycobacterium leprae-specific epitope.
IUPAC name: (2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-methyloxane-2,3,4-triol
SMILES: COC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)O[C@H]2C)[C@H](O)[C@@H](OC)[C@@H]1O
SELFIES: [C][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H26O10/c1-5-11(8(16)9(17)13(19)22-5)24-14-10(18)12(21-3)7(15)6(23-14)4-20-2/h5-19H,4H2,1-3H3/t5-,6+,7+,8-,9+,10+,11-,12-,13+,14-/m0/s1
Topological polar surface area: 147.0
XLogP: -3.2
The molecule is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-voacangine. The major species at pH 7.3. It is a conjugate acid of a (-)-voacangine.
IUPAC name: methyl (1S,15S,17S,18S)-17-ethyl-7-methoxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILES: CC[C@H]1C[C@@H]2CN3CCC4=C([NH2+]c5ccc(OC)cc54)[C@](C(=O)OC)(C2)[C@H]13
SELFIES: [C][C][C@H1][C][C@@H1][C][N][C][C][C][=C][Branch1][S][NH2+1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring1][O][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][Branch1][C][Ring2][Ring1][=Branch1][C@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1]
InChI: InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/p+1/t13-,14-,20-,22+/m0/s1
Topological polar surface area: 55.8
XLogP: 3.5
The molecule is a 17alpha-hydroxy steroid and a terminal acetylenic compound. It derives from a norgestrel. It is an enantiomer of a levonorgestrel.
IUPAC name: (8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]21CC
SELFIES: [C][#C][C@@][Branch1][C][O][C][C][C@@H1][C@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@H1][Ring1][#Branch1][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring1][C][C]
InChI: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m1/s1
Topological polar surface area: 37.3
XLogP: 3.3
The molecule is an addition compound obtained by combining equimolar amounts of (2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile (U0126) and ethanol. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, an antioxidant, an osteogenesis regulator and a vasoconstrictor agent. It contains an U0126.
IUPAC name: (2Z,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile;ethanol
SMILES: CCO.N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(\N)Sc1ccccc1N
SELFIES: [C][C][O].[N][#C][C][=Branch1][#C][=C][Branch1][C][/N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][/C][Branch1][Ring1][C][#N][=C][Branch1][C][\N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
InChI: InChI=1S/C18H16N6S2.C2H6O/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22;1-2-3/h1-8H,21-24H2;3H,2H2,1H3/b17-11+,18-12+;
Topological polar surface area: 223.0
The molecule is the N-glycosyl compound formed from the trisaccharide alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
SMILES: CC(O)=N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-18-13(30)12(29)16(8(4-24)33-18)36-20-15(32)17(10(27)7(3-23)35-20)37-19-14(31)11(28)9(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3
The molecule is an ammonium ion that results from the protonation of the dimethyl-substituted nitrogen of promethazine. It is a conjugate acid of a promethazine.
IUPAC name: dimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium
SMILES: CC(CN1c2ccccc2Sc2ccccc21)[NH+](C)C
SELFIES: [C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][NH1+1][Branch1][C][C][C]
InChI: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1
Topological polar surface area: 33.0
XLogP: 4.8
The molecule is a naphthoquinone that is 1,4-naphthoquinone substituted by hydroxy groups at positions 2, 5, 7,and 8 and methyl groups at positions 3 and 6. It is isolated from surface cultures of Aureobasidium and acts as a protease inhibitor. It has a role as a metabolite, a protease inhibitor and an antibacterial agent. It is a member of phenols and a hydroxy-1,4-naphthoquinone.
IUPAC name: 4,5,7,8-tetrahydroxy-3,6-dimethylnaphthalene-1,2-dione
SMILES: CC1=C(O)c2c(O)c(C)c(O)c(O)c2C(=O)C1=O
SELFIES: [C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S][=O]
InChI: InChI=1S/C12H10O6/c1-3-7(13)5-6(11(17)9(3)15)12(18)10(16)4(2)8(5)14/h13-15,17H,1-2H3
Topological polar surface area: 115.0
XLogP: 1.6
The molecule is the tosylate salt of bretylium. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has a role as an adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent. It is a quaternary ammonium salt and an organosulfonate salt. It contains a bretylium.
IUPAC name: (2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate
SMILES: CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1
SELFIES: [C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br].[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
Topological polar surface area: 65.6
The molecule is an organic anion obtained by removal of the acidic proton from position 8 of mitomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mitomycin A.
IUPAC name: (4S,6S,7R)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10-oxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),8,11-trien-13-olate
SMILES: COC1=C(C)C([O-])=C2C(=C(COC(=N)O)[C@@]3(OC)[C@H]4N[C@H]4CN23)C1=O
SELFIES: [C][O][C][=C][Branch1][C][C][C][Branch1][C][O-1][=C][C][=Branch2][Ring1][O][=C][Branch1][Branch2][C][O][C][=Branch1][C][=N][O][C@@][Branch1][Ring1][O][C][C@H1][N][C@H1][Ring1][Ring1][C][N][Ring1][S][Ring1][Branch2][C][Ring2][Ring1][=Branch1][=O]
InChI: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h8,14,18,20H,4-5H2,1-3H3,(H2,17,22)/p-1/t8-,14-,16+/m0/s1
Topological polar surface area: 136.0
XLogP: -1.1
The molecule is a benzothiadiazine that is 1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide substituted by an isopropyl group at position 3. It has a role as an environmental contaminant, a xenobiotic and a herbicide.
IUPAC name: 2,2-dioxo-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one
SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O
SELFIES: [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring1][O][=Branch1][C][=O][=O]
InChI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
Topological polar surface area: 74.9
XLogP: 2.8
The molecule is a member of the class of cystathionines derived from homoselenocysteine and serine residues joined by a selenide bond. It is a member of cystathionines and a selenoamino acid.
IUPAC name: 2-amino-4-(2-amino-2-carboxyethyl)selanylbutanoic acid
SMILES: NC(CC[Se]CC(N)C(=O)O)C(=O)O
SELFIES: [N][C][Branch1][=C][C][C][Se][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
Topological polar surface area: 127.0
The molecule is a primary ammonium ion obtained by protonation of the amino group of 5-aminolevulinic acid. It is a conjugate acid of a 5-aminolevulinic acid.
IUPAC name: (4-carboxy-2-oxobutyl)azanium
SMILES: [NH3+]CC(=O)CCC(=O)O
SELFIES: [NH3+1][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p+1
Topological polar surface area: 82.0
XLogP: -3.8
The molecule is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-dec-3-enoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a 4-saturated-trans-3-enoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-dec-3-enoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-dec-3-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCCC/C=C/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][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b10-9+/t20-,24-,25-,26+,30-/m1/s1
Topological polar surface area: 400.0
XLogP: -2.4
The molecule is a cholestanoid that is cholest-4-ene substituted by hydroxy groups at positions 20 and 25 and an oxo group at position 3. Isolated from Stachyurus himalaicus, it exhibits cytotoxic activity against human Hela cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cholestanoid, a 20-hydroxy steroid, a 25-hydroxy steroid and a 3-oxo-Delta(4) steroid.
IUPAC name: (8S,9S,10R,13S,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)(O)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C27H44O3/c1-24(2,29)13-6-14-27(5,30)23-10-9-21-20-8-7-18-17-19(28)11-15-25(18,3)22(20)12-16-26(21,23)4/h17,20-23,29-30H,6-16H2,1-5H3/t20-,21-,22-,23-,25-,26-,27-/m0/s1
Topological polar surface area: 57.5
XLogP: 5.0
The molecule is a linear amino trisaccharide comprising an alpha-N-glycoloylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Branch1][C@H1][Ring2][Ring1][#C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C25H42N2O20/c1-7(32)26-14-17(38)19(11(5-30)43-22(14)40)45-23-18(39)21(16(37)10(4-29)44-23)47-25(24(41)42)2-8(33)13(27-12(35)6-31)20(46-25)15(36)9(34)3-28/h8-11,13-23,28-31,33-34,36-40H,2-6H2,1H3,(H,26,32)(H,27,35)(H,41,42)/t8-,9+,10+,11+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23-,25-/m0/s1
Topological polar surface area: 364.0
XLogP: -7.9
The molecule is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxooctanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an octanoyl-CoA and a 3-oxooctanoic acid. It is a conjugate acid of a 3-oxooctanoyl-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-oxooctanethioate
SMILES: CCCCCC(=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][=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/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 406.0
XLogP: -3.9
The molecule is an N-acyl-O-(3-sn-phosphatidyl)-L-serine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-octadecanoyl-sn-glycero-3-phospho-L-serine It derives from a 1-stearoyl-sn-glycero-3-phosphoserine. It is a conjugate acid of a N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine(2-).
IUPAC name: (2S)-2-(hexadecanoylamino)-3-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N=C(O)CCCCCCCCCCCCCCC)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(44)49-33-36(42)34-50-52(47,48)51-35-37(40(45)46)41-38(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h36-37,42H,3-35H2,1-2H3,(H,41,43)(H,45,46)(H,47,48)/t36-,37+/m1/s1
Topological polar surface area: 169.0
XLogP: 12.9
The molecule is a tetracyclic triterpenoid that is lanosta-7,9(11),24-triene which is substituted by hydroxy groups at positions 3 and 27. It has been isolated from several Ganoderma species. It has a role as a hepatoprotective agent, an antiviral agent and a fungal metabolite. It is a 3beta-sterol, a primary allylic alcohol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.
IUPAC name: (3S,5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)CO
SELFIES: [C][/C][=Branch2][Branch1][Ring1][=C][\C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C][Ring1][=C][=C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][C][O]
InChI: InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25-26,31-32H,8,10,12-13,15-19H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1
Topological polar surface area: 40.5
XLogP: 7.4
The molecule is a 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-N-butanoyl derivative of 3',5'-cyclic AMP. It has a role as an agonist, a vasodilator agent and a cardiotonic drug. It is a butyrate ester, a 3',5'-cyclic purine nucleotide and a member of butanamides. It derives from a 3',5'-cyclic AMP.
IUPAC name: [(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate
SMILES: CCCC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N=C(O)CCC)ncnc21
SELFIES: [C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Ring1][Branch2][O][C@H1][Ring1][O][N][C][=N][C][=C][Branch1][=Branch2][N][=C][Branch1][C][O][C][C][C][N][=C][N][=C][Ring1][N][Ring1][#C]
InChI: InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1
Topological polar surface area: 164.0
XLogP: -0.5
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and acetyl respectively. It has a role as a platelet-activating factor receptor agonist. It derives from an acetic acid and a hexadecanoic acid.
IUPAC name: [(2R)-2-acetyloxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
SELFIES: [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][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-22-25(35-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3/t25-/m1/s1
Topological polar surface area: 111.0
XLogP: 6.1
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 5-oxovaleryl groups at the 1- and 2-positions respectively. It is a conjugate acid of a 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine.
IUPAC name: 2-[[(2R)-3-hexadecanoyloxy-2-(5-oxopentanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=O
SELFIES: [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][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][=O]
InChI: InChI=1S/C29H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h23,27H,5-22,24-26H2,1-4H3/p+1/t27-/m1/s1
Topological polar surface area: 125.0
XLogP: 5.9
The molecule is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol, an organooxygen heterocyclic antibiotic and a naphtho-gamma-pyrone. It is a conjugate acid of an aurasperone A(2-).
IUPAC name: 5-hydroxy-7-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
SMILES: COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc5oc(C)cc(=O)c5c(O)c4c3OC)c2c1
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Ring1][Branch2][=C][Branch2][Ring2][Branch1][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Branch1][C][O][C][Ring1][=N][=C][Ring2][Ring1][Ring1][O][C][C][Ring2][Ring2][C][=C][Ring2][Ring2][Branch2]
InChI: InChI=1S/C32H26O10/c1-13-7-18(33)26-22(41-13)10-15-9-20(38-4)28(31(40-6)23(15)29(26)35)25-17-11-16(37-3)12-21(39-5)24(17)30(36)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3
Topological polar surface area: 130.0
XLogP: 6.3