introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a copalyl diphosphate. It is a conjugate acid of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-). It is an enantiomer of a 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate.
IUPAC name: [(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate
SMILES: C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
SELFIES: [C][=C][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][Branch2][Branch1][C][C][C@@H1][Ring1][=N][C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1
Topological polar surface area: 113.0
XLogP: 3.9
The molecule is a cationic sphingoid that is the conjugate acid of hexadecasphing-4-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a hexadecasphing-4-enine.
IUPAC name: [(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]azanium
SMILES: CCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][O]
InChI: InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h12-13,15-16,18-19H,2-11,14,17H2,1H3/p+1/b13-12+/t15-,16+/m0/s1
Topological polar surface area: 68.1
XLogP: 4.2
The molecule is an organic chloride salt having 3-amino-7-(dimethylamino)-2-methylphenothiazin-5-ium (tolonium) as the counterion. It is a blue nuclear counterstain that can be used to demonstrate Nissl substance and is also useful for staining mast cell granules, both in metachromatic and orthochromatic techniques. It has a role as a fluorochrome, a histological dye and a diagnostic agent. It contains a tolonium.
IUPAC name: (7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;chloride
SMILES: Cc1cc2nc3ccc(N(C)C)cc3sc-2cc1=N.Cl
SELFIES: [C][C][=C][C][=N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][C][Ring1][=N][=C][C][Ring1][P][=N].[Cl]
InChI: InChI=1S/C15H15N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8,16H,1-3H3;1H
Topological polar surface area: 66.7
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and protonation of the amino group of norbaeocystin; major species at pH 7.3. It is a conjugate base of a norbaeocystin.
IUPAC name: [3-(2-azaniumylethyl)-1H-indol-4-yl] phosphate
SMILES: NCCc1c[nH]c2cccc(OP(=O)([O-])O)c12
SELFIES: [N][C][C][C][=C][NH1][C][=C][C][=C][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][=C][Ring1][=C][Ring1][O]
InChI: InChI=1S/C10H13N2O4P/c11-5-4-7-6-12-8-2-1-3-9(10(7)8)16-17(13,14)15/h1-3,6,12H,4-5,11H2,(H2,13,14,15)/p-1
Topological polar surface area: 116.0
XLogP: -2.7
The molecule is a triterpenoid saponin that is the 3-O-beta-glucuronide of soyasapogenol A. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol A. It is a conjugate acid of a soyasapogenol A 3-O-beta-glucuronate.
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][C][C][C@H1][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring2][Ring1][#Branch1][C][C][C@@][Ring2][Ring1][O][Branch1][C][C][C@][Ring2][Ring1][S][Branch1][C][C][C][C][C@@][Ring2][Ring2][Branch1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][N][O]
InChI: InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1
Topological polar surface area: 177.0
XLogP: 3.9
The molecule is a monocarboxylic acid amide in which 2,6-dimethylphenylaniline and isobutyric acid have combined to form the amide bond; used as a local anaesthetic. It has a role as a local anaesthetic, an anti-arrhythmia drug and a sodium channel blocker.
IUPAC name: 2-amino-N-(2,6-dimethylphenyl)propanamide
SMILES: Cc1cccc(C)c1N=C(O)C(C)N
SELFIES: [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C][Branch1][C][C][N]
InChI: InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)
Topological polar surface area: 55.1
XLogP: 0.8
The molecule is a dipeptide isolated from the cultures of Streptomyces tanashiensis. It has a role as a bacterial metabolite, an EC 3.4.24.11 (neprilysin) inhibitor and an EC 3.4.24.71 (endothelin-converting enzyme 1) inhibitor. It is a deoxyaldohexose phosphate and a dipeptide.
IUPAC name: (2S)-2-[[(2S)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphoryl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILES: CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][N][N][P][=Branch1][C][=O][Branch1][C][O][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][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1
Topological polar surface area: 211.0
XLogP: -0.2
The molecule is an acetate ester obtained by formal condensation between the 3-hydroxy group of (+)-taxifolin and acetic acid. It is an acetate ester, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (+)-taxifolin.
IUPAC name: [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
SMILES: CC(=O)O[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@@H1][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3/t16-,17+/m1/s1
Topological polar surface area: 134.0
XLogP: 2.1
The molecule is an adenosine bisphosphate having monophosphate groups at the 2'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It derives from an adenosine 2',5'-bisphosphate and a 5'-adenylyl sulfate.
IUPAC name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1OP(=O)(O)O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 284.0
XLogP: -5.0
The molecule is an imide in which an imino group and an oxo group are both attached to an atom of sulfur.
SMILES: N=S=O
SELFIES: [N][=S][=O]
InChI: InChI=1S/HNOS/c1-3-2/h1H
Topological polar surface area: 41.9
XLogP: 1.3
The molecule is a monomethoxyflavone that is flavone substituted by a methoxy group at position 7, hydroxy groups at positions 5 and 4' and methyl groups at positions 6 and 8. It has been isolated from Hydrastis canadensis and Eucalyptus species. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a flavone.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethylchromen-4-one
SMILES: COc1c(C)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1C
SELFIES: [C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][=C][=C][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-4-6-12(19)7-5-11)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3
Topological polar surface area: 76.0
XLogP: 3.7
The molecule is a monocarboxylic acid amide having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy-3-nitrophenyl) substituent. It is a monocarboxylic acid, a member of 2-nitrophenols and a N-acyl-amino acid. It derives from a 6-aminohexanoic acid.
IUPAC name: 6-[(4-hydroxy-3-nitrobenzoyl)amino]hexanoic acid
SMILES: O=C(O)CCCCCN=C(O)c1ccc(O)c([N+](=O)[O-])c1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][N][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C13H16N2O6/c16-11-6-5-9(8-10(11)15(20)21)13(19)14-7-3-1-2-4-12(17)18/h5-6,8,16H,1-4,7H2,(H,14,19)(H,17,18)
Topological polar surface area: 132.0
XLogP: 1.8
The molecule is a triterpene that is an isomer of lanostane obtained by migration of the methyl group from 10 to the 9beta position.
IUPAC name: (8R,9S,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4[C@@H](CCCC4(C)C)[C@]3(C)CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C][C][C][C@@H1][Branch1][O][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C@][Ring1][N][Branch1][C][C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-16-18-30(8)26-15-14-24-25(13-10-17-27(24,4)5)28(26,6)19-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24?,25-,26-,28+,29-,30+/m1/s1
Topological polar surface area: 0.0
XLogP: 12.1
The molecule is a sulfur-containing carboxylic acid, a dithiolanecarboxylic acid and a member of dithiolanes. It is a conjugate acid of an asparagusate. It derives from a hydride of a 1,2-dithiolane.
IUPAC name: dithiolane-4-carboxylic acid
SMILES: O=C(O)C1CSSC1
SELFIES: [O][=C][Branch1][C][O][C][C][S][S][C][Ring1][Branch1]
InChI: InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)
Topological polar surface area: 87.9
XLogP: 0.2
The molecule is a phosphatidylethanolamine 38:6 zwitterion in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a tautomer of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [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][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t41-/m1/s1
Topological polar surface area: 139.0
XLogP: 11.5
The molecule is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as arachidonoyl (5Z,8Z,11Z,14Z-icosatetraenoyl); major species at pH 7.3. It is a conjugate base of a N-arachidonoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: [(2R)-2,3-dihydroxypropyl] 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](O)CO
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][Branch1][C][O][C][O]
InChI: InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h6-7,9-10,12-13,15-16,24,27-28H,2-5,8,11,14,17-23H2,1H3,(H,26,29)(H,30,31)/p-1/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1
Topological polar surface area: 128.0
XLogP: 3.4
The molecule is a glycosyloxyflavone that consists of flavonol attached to a D-xylosyl-D-galactosyl residue at position 3 via a glycosidic linkage. It is a disaccharide derivative, a glycosyloxyflavone and a xylosylgalactoside. It derives from a flavonol.
IUPAC name: 2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(OC2O[C@H](COC3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12
SELFIES: [O][=C][C][Branch2][Ring2][=Branch1][O][C][O][C@H1][Branch2][Ring1][C][C][O][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring2][Branch1][Ring1][=Branch1]
InChI: InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19+,20+,21-,22-,25?,26?/m1/s1
Topological polar surface area: 185.0
XLogP: -0.8
The molecule is the monohydrate form of doxapram hydrochloride. A central and respiratory stimulant with a brief duration of action, it is used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It contains a doxapram hydrochloride (anhydrous).
IUPAC name: 1-ethyl-4-(2-morpholin-4-ium-4-ylethyl)-3,3-diphenylpyrrolidin-2-one;chloride;hydrate
SMILES: CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O
SELFIES: [C][C][N][C][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O].[Cl].[O]
InChI: InChI=1S/C24H30N2O2.ClH.H2O/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-12,22H,2,13-19H2,1H3;1H;1H2
Topological polar surface area: 35.0
The molecule is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphinganine and a N-(very-long-chain fatty acyl)-sphingoid base.
IUPAC name: N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
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][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C43H87NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-25-23-24-27-30-33-36-40(2)3/h40-42,45-46H,4-39H2,1-3H3,(H,44,47)/t41-,42+/m0/s1
Topological polar surface area: 69.6
XLogP: 18.0
The molecule is a doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-ribulose 5-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a L-ribulose 5-phosphate.
IUPAC name: [(2S,3S)-2,3,5-trihydroxy-4-oxopentyl] phosphate
SMILES: O=C(CO)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m0/s1
Topological polar surface area: 150.0
XLogP: -3.9
The molecule is a macrolide antibiotic that is tylonolide having a beta-D-mycaminosyl residue attached at position 5. It is a macrolide antibiotic, a monosaccharide derivative, an enone and an aldehyde. It derives from a tylactone. It is a conjugate base of a 5-O-mycaminosyltylonolide(1+).
IUPAC name: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][O][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][=C][/C@@H1][Ring2][Ring2][=Branch1][C][O]
InChI: InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1
Topological polar surface area: 163.0
XLogP: 0.9
The molecule is an ammonium ion that is the conjugate acid of L-histidinol arising from protonation of the primary amino function; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-histidinol.
IUPAC name: [(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]azanium
SMILES: [NH3+][C@H](CO)Cc1cnc[nH]1
SELFIES: [NH3+1][C@H1][Branch1][Ring1][C][O][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/t5-/m0/s1
Topological polar surface area: 76.6
XLogP: -1.2
The molecule is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucopyranoside. It derives from an alpha-L-fucose and a beta-D-glucose.
IUPAC name: (2S,3S,4R,5S,6S)-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O10/c1-3-5(14)7(16)8(17)12(20-3)22-10-6(15)4(2-13)21-11(19)9(10)18/h3-19H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9+,10-,11+,12-/m0/s1
Topological polar surface area: 169.0
XLogP: -3.7
The molecule is a dehydroamino acid derived from glycine. It has a role as an Escherichia coli metabolite. It is a dehydroamino acid and an imine. It is a conjugate acid of a dehydroglycinate. It is a tautomer of a dehydroglycine zwitterion.
IUPAC name: 2-iminoacetic acid
SMILES: N=CC(=O)O
SELFIES: [N][=C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)
Topological polar surface area: 61.2
XLogP: -0.2
The molecule is a member of the class of furans that is (2E)-2-ethylidenefuran-3(2H)-one carrying additional hydroxy and methyl substituents at positions 4 and 5 respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a cyclic ketone, an enol, an enone and a member of furans.
IUPAC name: (2E)-2-ethylidene-4-hydroxy-5-methylfuran-3-one
SMILES: C/C=C1/OC(C)=C(O)C1=O
SELFIES: [C][/C][=C][/O][C][Branch1][C][C][=C][Branch1][C][O][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+
Topological polar surface area: 46.5
XLogP: 1.1
The molecule is an aryl sulfate that is the 3-hydroxy derivative of paracetamol sulfate. It has a role as a drug metabolite. It is an aryl sulfate, a member of acetamides and a member of phenols. It derives from a paracetamol sulfate. It is a conjugate acid of a 4-(acetylamino)-3-hydroxyphenyl sulfate.
IUPAC name: (4-acetamido-3-hydroxyphenyl) hydrogen sulfate
SMILES: CC(O)=Nc1ccc(OS(=O)(=O)O)cc1O
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][O]
InChI: InChI=1S/C8H9NO6S/c1-5(10)9-7-3-2-6(4-8(7)11)15-16(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14)
Topological polar surface area: 121.0
XLogP: -0.2
The molecule is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxylignoceric acid, obtained by deprotonation of the carboxy group. It is a very long-chain fatty acid anion and a (2R)-2-hydroxy fatty acid anion. It is a conjugate base of a (R)-2-hydroxylignoceric acid.
IUPAC name: (2R)-2-hydroxytetracosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=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@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h23,25H,2-22H2,1H3,(H,26,27)/p-1/t23-/m1/s1
Topological polar surface area: 60.4
XLogP: 11.4
The molecule is an amino alcohol that is 2-amino-propane-1-ol in which one of the hydroxyl hydrogens is replaced by a hexedecyl group (the S-enantiomer). It is an amino alcohol and an ether.
IUPAC name: (2S)-2-amino-3-hexadecoxypropan-1-ol
SMILES: CCCCCCCCCCCCCCCCOC[C@@H](N)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C19H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(20)17-21/h19,21H,2-18,20H2,1H3/t19-/m0/s1
Topological polar surface area: 55.5
XLogP: 6.3
The molecule is a member of the class of cyclopentanones that is (4Z)-7-(3-oxocyclopentyl)hept-4-enoic acid in which the cyclopentenone ring is substituted at positions 2 and 5 by morpholin-4-yl and (1,1'-biphenyl-4-yl)methoxy groups respectively. It is a member of morpholines, a member of cyclopentanones, a member of biphenyls, an ether, an oxo monocarboxylic acid and an olefinic compound.
IUPAC name: (Z)-7-[2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
SMILES: O=C(O)CC/C=C\CCC1C(OCc2ccc(-c3ccccc3)cc2)CC(=O)C1N1CCOCC1
SELFIES: [O][=C][Branch1][C][O][C][C][/C][=C][\C][C][C][C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][N][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C29H35NO5/c31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30/h1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33)/b2-1-
Topological polar surface area: 76.1
XLogP: 1.6