introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a branched mannooligosaccharide comprised of nine alpha-D-mannose residues configured as shown in the diagram. It has a role as an epitope. It is a mannooligosaccharide and a nonasaccharide.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(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](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O)[C@@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][O][P][O][C@@H1][C@@H1][Branch2][#Branch2][N][O][C][C@H1][O][C@H1][Branch2][=Branch1][S][O][C][C@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Branch1][O][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][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][Ring2][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch2][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][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][=Branch1][O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][P][O]
InChI: InChI=1S/C54H92O46/c55-1-10-19(62)28(71)35(78)48(87-10)97-42-31(74)22(65)13(4-58)90-51(42)85-9-18-27(70)41(96-52-43(32(75)23(66)14(5-59)91-52)98-49-36(79)29(72)20(63)11(2-56)88-49)39(82)47(94-18)84-8-17-26(69)40(38(81)46(83)86-17)95-53-45(34(77)25(68)15(6-60)92-53)100-54-44(33(76)24(67)16(7-61)93-54)99-50-37(80)30(73)21(64)12(3-57)89-50/h10-83H,1-9H2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,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+,46+,47+,48-,49-,50-,51+,52-,53-,54-/m1/s1
Topological polar surface area: 744.0
XLogP: -16.4
The molecule is the methanesulfonic acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the mesylate and the tartrate salts are used for the treatment of migraine and orthostatic hypotension. It has a role as a serotonergic agonist, a non-narcotic analgesic and a vasoconstrictor agent. It contains a dihydroergotamine.
IUPAC name: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
SMILES: CN1C[C@H](C(O)=N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
SELFIES: [C][N][C][C@H1][Branch2][Ring2][#C][C][Branch1][C][O][=N][C@][Branch1][C][C][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring2][#Branch2].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1
Topological polar surface area: 181.0
The molecule is a thromboxane anion that is the conjugate base of 19-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a thromboxane A2(1-). It is a conjugate base of a 19-hydroxythromboxane A2.
IUPAC name: (Z)-7-[(1S,3R,4S,5S)-3-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoate
SMILES: CC(O)CCC[C@H](O)/C=C/[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C@H1][C][C@H1][Branch1][Ring2][O][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-20(25-17)26-18)9-4-2-3-5-10-19(23)24/h2,4,11-12,14-18,20-22H,3,5-10,13H2,1H3,(H,23,24)/p-1/b4-2-,12-11+/t14?,15-,16+,17+,18-,20+/m0/s1
Topological polar surface area: 99.0
XLogP: 2.6
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of (R)-3,4-dihydroxy-2-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-3,4-dihydroxy-2-oxobutanoic acid. It is an enantiomer of a (S)-3,4-dihydroxy-2-oxobutanoate.
IUPAC name: (3R)-3,4-dihydroxy-2-oxobutanoate
SMILES: O=C([O-])C(=O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h2,5-6H,1H2,(H,8,9)/p-1/t2-/m1/s1
Topological polar surface area: 97.7
XLogP: -1.0
The molecule is an organophosphate oxoanion arising from deprotonation of two of the the three diphosphate OH groups of guanosine 5'-diphosphate. It is a conjugate base of a GDP. It is a conjugate acid of a GDP(3-).
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Ring1][P][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O][C][=Ring2][Ring1][=Branch1][NH1][Ring2][Ring1][O]
InChI: InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 254.0
XLogP: -4.8
The molecule is a quercetin O-glucoside that is quercetin substituted by a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] residue at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a quercetin O-glucoside, a cinnamate ester and a disaccharide derivative. It derives from a trans-4-coumaric acid.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O][C@H1][Branch2][Ring2][Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+/t14-,23+,26-,27+,29-,30+,31+,34+,35-,36-/m0/s1
Topological polar surface area: 292.0
XLogP: 1.0
The molecule is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a keto group is located at position 11. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound, a 5-oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxy-11-oxopentalenate.
IUPAC name: (1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
SMILES: C[C@@H]1C(=O)C[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312
SELFIES: [C][C@@H1][C][=Branch1][C][=O][C][C@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@][Ring1][#Branch1][Ring1][P][Ring1][=N]
InChI: InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,15-/m1/s1
Topological polar surface area: 54.4
XLogP: 2.4
The molecule is an epoxide isolated from Streptomyces sp. E-1625. An inhibitor of interleukin-1beta converting enzyme (ICE), it acts as an anti-inflammatory agent and antibiotic. It has a role as an anti-inflammatory agent, an antimicrobial agent, an EC 3.4.22.36 (caspase-1) inhibitor and a bacterial metabolite. It is a cyclic ketone, an enol, an epoxide, a tertiary alcohol and a monocarboxylic acid amide.
IUPAC name: (E)-N-[(1S,5R,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4-methyloct-2-enamide
SMILES: CCCCC(C)/C=C/C(O)=NC1=C[C@](O)(/C=C/C=C/C=C/C(O)=NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O
SELFIES: [C][C][C][C][C][Branch1][C][C][/C][=C][/C][Branch1][C][O][=N][C][=C][C@][Branch1][C][O][Branch2][Ring1][#Branch1][/C][=C][/C][=C][/C][=C][/C][Branch1][C][O][=N][C][=C][Branch1][C][O][C][C][C][Ring1][=Branch1][=O][C@@H1][O][C@@H1][Ring1][Ring1][C][Ring2][Ring1][Branch2][=O]
InChI: InChI=1S/C27H32N2O7/c1-3-4-9-17(2)11-14-22(33)28-18-16-27(35,26-25(36-26)24(18)34)15-8-6-5-7-10-21(32)29-23-19(30)12-13-20(23)31/h5-8,10-11,14-17,25-26,30,35H,3-4,9,12-13H2,1-2H3,(H,28,33)(H,29,32)/b6-5+,10-7+,14-11+,15-8+/t17?,25-,26-,27-/m1/s1
Topological polar surface area: 145.0
XLogP: 2.4
The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (-)-threo-isodihomocitric acid; major species at pH 7.3. It is a conjugate base of a (-)-threo-isodihomocitric acid.
IUPAC name: (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate
SMILES: O=C([O-])CCC[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/p-3/t4-,6+/m0/s1
Topological polar surface area: 141.0
XLogP: 0.9
The molecule is a methyl glycoside that consists of methyl 3-(2-glycerylphospho)-beta-D-galactoside having an alpha-L-rhamnosyl residue at the 2-position. The core disaccharide from the Streptococcus pneumoniae type 23F capsular polysaccharide antigen functionalized with a phosphoglycerol side chain. It is a beta-D-galactoside, a disaccharide derivative and a methyl glycoside.
IUPAC name: 1,3-dihydroxypropan-2-yl [(2R,3S,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] hydrogen phosphate
SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP(=O)(O)OC(CO)CO)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][P][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][O][C@H1][Ring2][Ring1][Ring1][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C16H31O15P/c1-6-9(20)11(22)12(23)15(27-6)29-14-13(10(21)8(5-19)28-16(14)26-2)31-32(24,25)30-7(3-17)4-18/h6-23H,3-5H2,1-2H3,(H,24,25)/t6-,8+,9-,10-,11+,12+,13-,14+,15-,16+/m0/s1
Topological polar surface area: 234.0
XLogP: -5.0
The molecule is a 8-(methylsulfanyl)octanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and an 8-(methylsulfanyl)octanal oxime.
IUPAC name: (NE)-N-(8-methylsulfanyloctylidene)hydroxylamine
SMILES: CSCCCCCCC/C=N/O
SELFIES: [C][S][C][C][C][C][C][C][C][/C][=N][/O]
InChI: InChI=1S/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h8,11H,2-7,9H2,1H3/b10-8+
Topological polar surface area: 57.9
XLogP: 2.7
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as tetradecanoyl (myristoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is a conjugate base of a 2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
IUPAC name: [(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OC[C@@H](O)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C36H71O10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-17-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,41,42)/p-1/t33-,34+/m0/s1
Topological polar surface area: 152.0
XLogP: 11.0
The molecule is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3 and 14 respectively by oxo and hydroxy groups. It is found in Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a member of phenols, a carbotricyclic compound, a cyclic terpene ketone and a tricyclic diterpenoid.
IUPAC name: (4aS,10aR)-8-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILES: CC(C)c1ccc2c(c1O)CC[C@H]1C(C)(C)C(=O)CC[C@]21C
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#C][Ring1][=Branch2][C]
InChI: InChI=1S/C20H28O2/c1-12(2)13-6-8-15-14(18(13)22)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h6,8,12,16,22H,7,9-11H2,1-5H3/t16-,20+/m0/s1
Topological polar surface area: 37.3
XLogP: 4.9
The molecule is a synthetic ergot alkaloid, structurally related to the oxytocic agent methylergonovine and to the potent hallucinogen LSD and used prophylactically to reduce the frequency and intensity of severe vascular headaches. It has a role as a sympatholytic agent, a vasoconstrictor agent and a serotonergic antagonist. It is an ergot alkaloid and a monocarboxylic acid amide. It derives from a hydride of an ergoline.
IUPAC name: (6aR,9R)-N-(1-hydroxybutan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILES: CCC(CO)N=C(O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
SELFIES: [C][C][C][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@@H1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=C][N][Ring1][Branch1][C][C][C@H1][Ring1][=N][N][Branch1][C][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1
Topological polar surface area: 57.5
XLogP: 2.3
The molecule is a dibromophenol that is 2,4-dibromophenol substituted at position 6 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, 4-bromo-3-chloro-4-methylpentyl group, two methyl groups and a methylidene group at positions 6, 5, 5, 8a and 2 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a carbobicyclic compound, a dibromophenol and an organochlorine compound.
IUPAC name: 2-[[(1R,4aS,5R,6R,8aS)-6-bromo-5-(4-bromo-3-chloro-4-methylpentyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4,6-dibromophenol
SMILES: C=C1CC[C@@H]2[C@@](C)(CCC(Cl)C(C)(C)Br)[C@H](Br)CC[C@@]2(C)[C@@H]1Cc1cc(Br)cc(Br)c1O
SELFIES: [C][=C][C][C][C@@H1][C@@][Branch1][C][C][Branch1][#C][C][C][C][Branch1][C][Cl][C][Branch1][C][C][Branch1][C][C][Br][C@H1][Branch1][C][Br][C][C][C@@][Ring1][S][Branch1][C][C][C@@H1][Ring2][Ring1][Branch1][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O]
InChI: InChI=1S/C26H35Br4ClO/c1-15-6-7-20-25(4,18(15)13-16-12-17(27)14-19(28)23(16)32)10-8-21(29)26(20,5)11-9-22(31)24(2,3)30/h12,14,18,20-22,32H,1,6-11,13H2,2-5H3/t18-,20+,21-,22?,25+,26-/m1/s1
Topological polar surface area: 20.2
XLogP: 9.9
The molecule is a 2-oxo monocarboxylic acid that is 2-oxobutanoic acid which is substituted by a phosphonooxy group at position 4 and a hydroxy group at the 3-pro-R position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid, a carboxyalkyl phosphate, an oxoalkyl phosphate, a hydroxyalkyl phosphate and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate.
IUPAC name: (3R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid
SMILES: O=C(O)C(=O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/t2-/m1/s1
Topological polar surface area: 141.0
XLogP: -2.7
The molecule is an aldotriose phosphate that is the 3-phospho derivative of glyceraldehyde. It is an important metabolic intermediate in several central metabolic pathways in all organisms. It has a role as a human metabolite, a plant metabolite and an Escherichia coli metabolite. It is an aldotriose phosphate and an aldehyde. It derives from a glyceraldehyde. It is a conjugate acid of a glyceraldehyde 3-phosphate(2-).
IUPAC name: (2-hydroxy-3-oxopropyl) dihydrogen phosphate
SMILES: O=CC(O)COP(=O)(O)O
SELFIES: [O][=C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)
Topological polar surface area: 104.0
XLogP: -2.7
The molecule is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyadenosine 5'-diphosphate (dADP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dADP.
IUPAC name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])O1
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring1][S]
InChI: InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1
Topological polar surface area: 221.0
XLogP: -3.5
The molecule is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (R)-ethylmalonic acid. It derives from an ethylmalonic acid. It is a conjugate acid of a (R)-ethylmalonyl-CoA(5-).
IUPAC name: (2R)-2-[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]ethylsulfanylcarbonyl]butanoic acid
SMILES: CC[C@H](C(=O)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@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][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/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 426.0
XLogP: -5.0
The molecule is an oxo monocarboxylic acid anion that is the conjugate base of 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid.
IUPAC name: 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]propanoate
SMILES: C[C@]12CC[C@@H](O)[C@@H](CCC(=O)[O-])[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@@H1][Ring1][N][C][C][C][Ring1][#C][=O]
InChI: InChI=1S/C13H20O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-10,14H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,10+,13-/m0/s1
Topological polar surface area: 77.4
XLogP: 1.3
The molecule is a L-arginine derivative having two methyl groups both attached to the primary amino moiety of the guanidino group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a non-proteinogenic L-alpha-amino acid, a member of guanidines, a L-arginine derivative and a dimethylarginine. It is a conjugate base of a N(omega),N(omega)-dimethyl-L-argininium(1+).
IUPAC name: (2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoic acid
SMILES: CN(C)C(=N)NCCC[C@H](N)C(=O)O
SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=N][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1
Topological polar surface area: 105.0
XLogP: -3.6
The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCCC
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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72-,73+,74-,75+,76+,77+/m0/s1
Topological polar surface area: 57.5
XLogP: 37.6