introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is dianion of UDP-N-acetyl-6-deoxy-beta-L-talosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-talose.
IUPAC name: [(2R,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC([O-])=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@@H](C)[C@@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1
Topological polar surface area: 286.0
XLogP: -6.3
The molecule is an azaphilone that is 7,8-dihydro-6H-isochromen-6-one substituted by a chloro group at position 5, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 3, a hydroxy group at position 7, a methyl group at position 7 and a 2-oxopropyl group at position 8. Isolated from Chaetomium cupreum, it exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is an azaphilone, an enone, a methyl ketone, an organochlorine compound and a tertiary alpha-hydroxy ketone.
IUPAC name: (7R,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one
SMILES: CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](CC(C)=O)C2=CO1
SELFIES: [C][C][C@H1][Branch1][C][C][/C][=C][Branch1][C][C][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][=O][C][Ring1][=C][=C][O][Ring2][Ring1][C]
InChI: InChI=1S/C22H27ClO4/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-27-16)19(10-15(4)24)22(5,26)21(25)20(17)23/h7-9,11-13,19,26H,6,10H2,1-5H3/b8-7+,14-9+/t13-,19-,22+/m0/s1
Topological polar surface area: 63.6
XLogP: 3.8
The molecule is a member of the class of chalcones that is trans-chalcone substituted by methoxy groups at positions 2', 4 and 4' and hydroxy groups at positions 3' and 6'. It is a member of chalcones, a dimethoxybenzene and a member of hydroquinones. It derives from a trans-chalcone.
IUPAC name: (E)-1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILES: COc1ccc(/C=C/C(=O)c2c(O)cc(OC)c(O)c2OC)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][O][/C][=C][/C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][#Branch2][O][C][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C18H18O6/c1-22-12-7-4-11(5-8-12)6-9-13(19)16-14(20)10-15(23-2)17(21)18(16)24-3/h4-10,20-21H,1-3H3/b9-6+
Topological polar surface area: 85.2
XLogP: 3.4
The molecule is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 4. It has a role as a metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,4-dimethylbenzoate.
IUPAC name: 2,4-dimethylbenzoic acid
SMILES: Cc1ccc(C(=O)O)c(C)c1
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)
Topological polar surface area: 37.3
XLogP: 2.8
The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antibacterial agent, an antineoplastic agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, a member of isochromenes, a tertiary alcohol, a member of catechols, an aromatic ether and a tertiary alpha-hydroxy ketone.
IUPAC name: [(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,4-dihydroxy-2-methoxy-6-methylbenzoate
SMILES: C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(O)c(O)c1OC)C2
SELFIES: [C][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H24O8/c1-5-6-13-8-12-9-16(22(3,27)20(25)14(12)10-29-13)30-21(26)17-11(2)7-15(23)18(24)19(17)28-4/h5-8,16,23-24,27H,9-10H2,1-4H3/b6-5+/t16-,22-/m1/s1
Topological polar surface area: 123.0
XLogP: 2.0
The molecule is an N-sulfonylurea that is 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazole-1-carboxamide in which the carboxamide nitrogen has undergone formal condensation with the sulfonic acid group of 2-(trifluoromethoxy)benzenesulfonic acid. An acetolactate synthase inhibitor, it is used (generally as the corresponding sodium salt, flucarbazone-sodium) to control grass weeds in cereal crops. It has a role as an agrochemical, an EC 2.2.1.6 (acetolactate synthase) inhibitor and a herbicide. It is a N-sulfonylurea, a member of triazoles, an aromatic ether and an organofluorine compound. It is a conjugate acid of a flucarbazone(1-).
IUPAC name: 3-methoxy-4-methyl-5-oxo-N-[2-(trifluoromethoxy)phenyl]sulfonyl-1,2,4-triazole-1-carboxamide
SMILES: COc1nn(C(O)=NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C
SELFIES: [C][O][C][=N][N][Branch2][Ring1][=C][C][Branch1][C][O][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C]
InChI: InChI=1S/C12H11F3N4O6S/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15/h3-6H,1-2H3,(H,17,20)
Topological polar surface area: 126.0
XLogP: 2.4
The molecule is a member of glucuronic acids and a glycosylglucose. It derives from a D-glucuronic acid. It is a conjugate acid of a 2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-).
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-carboxy-2,4,5-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][Ring1][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1
Topological polar surface area: 224.0
XLogP: -3.7
The molecule is an icosanoid that is leukotriene E4 in which two methylene groups are removed from the carboxyalkyl chain attached to the non-conjugated double bond. It has a role as a metabolite. It is a tricarboxylic acid, a L-cysteine thioether, an icosanoid, a secondary alcohol and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4.
IUPAC name: (4Z,7Z,9E,11E,13R,14S)-13-[(2R)-2-amino-2-carboxyethyl]sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid
SMILES: N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][C][C][S][C@H1][Branch1][P][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H31NO7S/c22-16(21(28)29)15-30-18(17(23)11-10-14-20(26)27)12-8-6-4-2-1-3-5-7-9-13-19(24)25/h1-2,4-8,12,16-18,23H,3,9-11,13-15,22H2,(H,24,25)(H,26,27)(H,28,29)/b2-1-,6-4+,7-5-,12-8+/t16-,17-,18+/m0/s1
Topological polar surface area: 183.0
XLogP: -0.6
The molecule is a monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol B 3-O-beta-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasapogenol B 3-O-beta-glucuronide.
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-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-carboxylate
SMILES: CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=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@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C][=Branch2][Branch1][O][=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-1][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][Ring2][Ring1][S][C][C@@H1][Ring2][Ring2][=Branch1][C][Ring2][Ring2][N]
InChI: InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1
Topological polar surface area: 160.0
XLogP: 5.7
The molecule is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 4 an 6 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. Also known as neopatulin, it is a mycotoxic substance produced by Aspergillus and Penicillium species. It has a role as a mycotoxin, an antibacterial agent and a Penicillium metabolite. It is a gamma-lactone, a furopyran and a lactol.
IUPAC name: 6-hydroxy-4,6-dihydrofuro[3,2-c]pyran-2-one
SMILES: O=C1C=C2COC(O)C=C2O1
SELFIES: [O][=C][C][=C][C][O][C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][#Branch2]
InChI: InChI=1S/C7H6O4/c8-6-2-5-4(3-10-6)1-7(9)11-5/h1-2,6,8H,3H2
Topological polar surface area: 55.8
XLogP: -1.0
The molecule is a germacrane sesquiterpenoid and a secondary alcohol. It has a role as a metabolite and an antimalarial.
IUPAC name: (3S,3aS,7S,10E,11aR)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
SMILES: C=C1CC[C@@H]2[C@H](/C=C(\C)CC[C@@H]1O)OC(=O)[C@H]2C
SELFIES: [C][=C][C][C][C@@H1][C@H1][Branch1][N][/C][=C][Branch1][C][\C][C][C][C@@H1][Ring1][O][O][O][C][=Branch1][C][=O][C@H1][Ring1][=N][C]
InChI: InChI=1S/C15H22O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,11-14,16H,2,4-7H2,1,3H3/b9-8+/t11-,12-,13-,14-/m0/s1
Topological polar surface area: 46.5
XLogP: 1.9
The molecule is an organobromine compound that is dibenzodioxine carrying four bromo substituents at positions 2, 3, 7 and 8. It is a dibenzodioxine and an organobromine compound.
IUPAC name: 2,3,7,8-tetrabromodibenzo-p-dioxin
SMILES: Brc1cc2c(cc1Br)Oc1cc(Br)c(Br)cc1O2
SELFIES: [Br][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][C][=C][Ring1][Branch2][O][Ring1][#C]
InChI: InChI=1S/C12H4Br4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
Topological polar surface area: 18.5
XLogP: 6.7
The molecule is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by aminocarbonyl and cyano groups, respectively. It is an aminoimidazole, a nitrile and a primary amino compound.
IUPAC name: 5-amino-4-cyanoimidazole-1-carboxamide
SMILES: N#Cc1ncn(C(=N)O)c1N
SELFIES: [N][#C][C][N][=C][N][Branch1][=Branch1][C][=Branch1][C][=N][O][C][=Ring1][Branch2][N]
InChI: InChI=1S/C5H5N5O/c6-1-3-4(7)10(2-9-3)5(8)11/h2H,7H2,(H2,8,11)
Topological polar surface area: 111.0
XLogP: -0.4
The molecule is a spirostanyl glycoside that is smilagenin attached to a O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Yucca gloriosa and Yucca guatemalensis, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an organic heterohexacyclic compound, an oxaspiro compound, a spirostanyl glycoside and a trisaccharide derivative. It derives from a (25R)-5beta-spirostan-3beta-ol.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
SELFIES: [C][C@@H1][C][C][C@@][Branch1][Branch1][O][C][Ring1][=Branch1][O][C@H1][C][C@H1][C@@H1][C][C][C@@H1][C][C@@H1][Branch2][Branch1][=N][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][C][C@][Ring2][Ring2][Branch2][Branch1][C][C][C@H1][Ring2][Ring2][=N][C][C][C@][Ring2][Ring2][P][Branch1][C][C][C@H1][Ring2][Branch1][Branch1][C@@H1][Ring2][Branch1][#Branch2][C]
InChI: InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-37(55)35(53)32(50)28(16-47)59-41)38(33(51)29(17-48)60-42)61-40-36(54)34(52)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
Topological polar surface area: 276.0
XLogP: 1.7
The molecule is an ether consists of a hexane chain substituted by a methoxy and a methyl group at position 3. It has a role as a human metabolite. It derives from a hydride of a hexane.
IUPAC name: 3-methoxy-3-methylhexane
SMILES: CCCC(C)(CC)OC
SELFIES: [C][C][C][C][Branch1][C][C][Branch1][Ring1][C][C][O][C]
InChI: InChI=1S/C8H18O/c1-5-7-8(3,6-2)9-4/h5-7H2,1-4H3
Topological polar surface area: 9.2
XLogP: 2.5
The molecule is the conjugate base of triacetic acid; major species at pH 7.3. It is a conjugate base of a triacetic acid.
IUPAC name: 3,5-dioxohexanoate
SMILES: CC(=O)CC(=O)CC(=O)[O-]
SELFIES: [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/p-1
Topological polar surface area: 74.3
XLogP: 0.1
The molecule is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydecanoyl-CoA; major species at pH 7.3. It derives from a decanoyl-CoA(4-). It is a conjugate base of a 2-hydroxydecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxydecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCC(O)C(=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][Branch1][C][O][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/C31H54N7O18P3S/c1-4-5-6-7-8-9-10-19(39)30(44)60-14-13-33-21(40)11-12-34-28(43)25(42)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-24(55-57(45,46)47)23(41)29(54-20)38-18-37-22-26(32)35-17-36-27(22)38/h17-20,23-25,29,39,41-42H,4-16H2,1-3H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19?,20-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 421.0
XLogP: -2.6
The molecule is a dihydropterin that is 7,8-dihydropteridin-4-one substituted at positions 2, 6 and 7 by amino, 1-hydroxyethyl and methyl groups respectively. It has a role as a bacterial metabolite. It is a dihydropterin, an aromatic amine and a secondary alcohol.
IUPAC name: 2-amino-6-(1-hydroxyethyl)-7-methyl-7,8-dihydro-3H-pteridin-4-one
SMILES: CC(O)C1=Nc2c(O)nc(=N)[nH]c2NC1C
SELFIES: [C][C][Branch1][C][O][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][N][C][Ring1][N][C]
InChI: InChI=1S/C9H13N5O2/c1-3-5(4(2)15)12-6-7(11-3)13-9(10)14-8(6)16/h3-4,15H,1-2H3,(H4,10,11,13,14,16)
Topological polar surface area: 112.0
XLogP: -1.2
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: 2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]hexadecanamide
SMILES: CCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C33H67NO5/c1-4-5-6-7-8-9-10-11-12-17-20-23-26-31(37)33(39)34-29(27-35)32(38)30(36)25-22-19-16-14-13-15-18-21-24-28(2)3/h28-32,35-38H,4-27H2,1-3H3,(H,34,39)/t29-,30+,31?,32-/m0/s1
Topological polar surface area: 110.0
XLogP: 10.7
The molecule is a 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1 and 5; a hydroxy function at C-25 is acetylated. It is a 23,24-dihydrocucurbitacin and a tertiary alpha-hydroxy ketone.
IUPAC name: [(6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
SMILES: CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
SELFIES: [C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@H1][C@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C@@H1][Branch1][P][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C][C@][Ring1][=C][Branch1][C][C][C][=Branch1][C][=O][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,14,19,21-22,25,34-35,39H,11-13,15-16H2,1-9H3/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1
Topological polar surface area: 138.0
XLogP: 3.3
The molecule is a 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as eicosyl and linolenyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [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][C][C][C][C][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/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,42H,3-11,13,15-17,19-21,23-41,44H2,1-2H3,(H,46,47)/b14-12-,22-18-/t42-/m1/s1
Topological polar surface area: 117.0
XLogP: 12.3
The molecule is an organosulfate oxoanion that is the conjugate base of (3Z)-dodec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-dodec-3-en-1-yl hydrogen sulfate.
IUPAC name: [(Z)-dodec-3-enyl] sulfate
SMILES: CCCCCCCC/C=C\CCOS(=O)(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H24O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h9-10H,2-8,11-12H2,1H3,(H,13,14,15)/p-1/b10-9-
Topological polar surface area: 74.8
XLogP: 4.1
The molecule is a cholesterol ester obtained by the formal condensation of cholesterol with pentadecanoic acid. It has a role as a mouse metabolite. It derives from a pentadecanoic acid.
IUPAC name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentadecanoate
SMILES: CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]
InChI: InChI=1S/C42H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(43)44-35-27-29-41(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)42(38,6)30-28-39(36)41/h23,32-33,35-39H,7-22,24-31H2,1-6H3/t33-,35+,36+,37-,38+,39+,41+,42-/m1/s1
Topological polar surface area: 26.3
XLogP: 15.9
The molecule is a linear tetrasaccharide comprising three successive D-galactosyl residues and a glucosyl residue at the reducing end joined by sequential alpha-(1->4)-, beta-(1->3)- and beta-(1->4)-linkages.
IUPAC name: (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Branch1][#C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@@H1][Ring2][Ring1][#C][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C24H42O21/c25-1-5-9(29)11(31)15(35)22(40-5)43-19-8(4-28)42-23(16(36)13(19)33)45-20-10(30)6(2-26)41-24(17(20)37)44-18-7(3-27)39-21(38)14(34)12(18)32/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17-,18-,19+,20+,21?,22-,23+,24+/m1/s1
Topological polar surface area: 348.0
XLogP: -8.5