introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue and by addition of acetyl groups to O-2 of 80% of the Rha(I) residues and to either O-3 or O-4 of many of the Rha(III) residues (70% to O-3; 15% to O-4). The structure provided is representative of that in Shigella flexneri serotype 1b and shows the most common repeating unit. It has a role as an antigen.
IUPAC name: [(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3-acetyloxy-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](N=C(C)O)[C@H](O)O[C@H](CO)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3OC(C)=O)O[C@@H](C)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][#Branch1][#Branch2][O][C@H1][C@H1][Branch2][=Branch1][=Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][Ring2][=N][O][C@@H1][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][=N][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][C][O][C][Branch1][C][C][=O][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#C][O][C@@H1][Ring2][Branch1][=Branch2][O]
InChI: InChI=1S/C36H59NO25/c1-9-18(43)23(48)30(62-34-25(50)28(55-13(5)41)19(44)10(2)52-34)35(53-9)61-29-20(45)11(3)54-36(31(29)56-14(6)42)60-27-17(37-12(4)40)32(51)57-16(8-39)26(27)59-33-24(49)22(47)21(46)15(7-38)58-33/h9-11,15-36,38-39,43-51H,7-8H2,1-6H3,(H,37,40)/t9-,10-,11-,15+,16+,17+,18-,19-,20-,21+,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-/m0/s1
Topological polar surface area: 387.0
XLogP: -6.9
The molecule is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate).
IUPAC name: [(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC
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][Branch2][Ring1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43H,3-16,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/p-3/b19-17-,20-18-/t39-,40+/m0/s1
Topological polar surface area: 204.0
XLogP: 11.1
The molecule is the S-enantiomer of 3-hydroxybutyric acid; a normal human metabolite, that has been found elevated in geriatric patients remitting from depression. It is a conjugate acid of a (S)-3-hydroxybutyrate. It is an enantiomer of a (R)-3-hydroxybutyric acid.
IUPAC name: (3S)-3-hydroxybutanoic acid
SMILES: C[C@H](O)CC(=O)O
SELFIES: [C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
Topological polar surface area: 57.5
XLogP: -0.5
The molecule is an amino trisaccharide consisting of N-acetyl-beta-D-galactosaminyl and 5-glycoloyl-alpha-neuraminyl residues linked respectively (1->4) and (2->3) to beta-D-galactose. It has a role as an epitope.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch1][=C][O][C@@H1][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring2][Ring1][=N][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-18(38)22(39)42-12(6-30)19(21)44-23-14(27-8(2)32)17(37)16(36)11(5-29)43-23/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,25-/m0/s1
Topological polar surface area: 344.0
XLogP: -7.2
The molecule is a fluorocarbon that is pentane in which all of the hydrogens have been replaced by fluorines. It has a role as a radioopaque medium and an ultrasound contrast agent. It is a fluoroalkane and a fluorocarbon. It derives from a hydride of a pentane.
IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,5-dodecafluoropentane
SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17
Topological polar surface area: 0.0
XLogP: 4.5
The molecule is an unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a pyridinium ion.
IUPAC name: trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium
SMILES: Cn1c(C=C2C=CN(CCC[N+](C)(C)C)C=C2)[o+]c2ccccc21
SELFIES: [C][N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][N][Branch1][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C20H27N3O/c1-21-18-8-5-6-9-19(18)24-20(21)16-17-10-13-22(14-11-17)12-7-15-23(2,3)4/h5-6,8-11,13-14,16H,7,12,15H2,1-4H3/q+2
Topological polar surface area: 16.4
XLogP: 3.3
The molecule is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of novobiocic acid. It is a conjugate base of a novobiocic acid.
IUPAC name: 7-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-4-olate
SMILES: CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc([O-])c(C)c3oc2=O)ccc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][C][=C][Ring1][Branch2][O][C][Ring1][=N][=O][=C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/p-1
Topological polar surface area: 119.0
XLogP: 4.5
The molecule is an ammonium ion that is obtained by protonation of the amino group of D-glucosylsphingosine. Major species at pH 7.3. It is a conjugate acid of a D-glucosylsphingosine.
IUPAC name: [(E,2S,3R)-3-hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]azanium
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][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][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21+,22-,23+,24?/m0/s1
Topological polar surface area: 147.0
XLogP: 3.7
The molecule is a member of tryptamines. It has a role as a hallucinogen. It derives from a N,N-diisopropyltryptamine and an O-methylserotonin.
IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine
SMILES: COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1
SELFIES: [C][O][C][=C][C][=C][NH1][C][=C][Branch1][S][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][=C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3
Topological polar surface area: 28.3
XLogP: 3.1
The molecule is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 3, 4, 2' and 4', a geranyl group at position 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 5' and 6'. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has a role as a metabolite, an anti-inflammatory agent, a cyclooxygenase 2 inhibitor and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a chromenol and a polyphenol.
IUPAC name: (E)-3-(3,4-dihydroxyphenyl)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]prop-2-en-1-one
SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)c2c(c(C(=O)/C=C/c3ccc(O)c(O)c3)c1O)OC(C)(C)C=C2
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C30H34O6/c1-18(2)7-6-8-19(3)9-12-21-27(34)22-15-16-30(4,5)36-29(22)26(28(21)35)24(32)14-11-20-10-13-23(31)25(33)17-20/h7,9-11,13-17,31,33-35H,6,8,12H2,1-5H3/b14-11+,19-9+
Topological polar surface area: 107.0
XLogP: 7.5
The molecule is an oxo dicarboxylic acid and a beta-diketone. It derives from an oct-2-enedioic acid. It is a conjugate acid of a 4-fumarylacetoacetate(2-).
IUPAC name: (E)-4,6-dioxooct-2-enedioic acid
SMILES: O=C(O)/C=C/C(=O)CC(=O)CC(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+
Topological polar surface area: 109.0
XLogP: -0.7
The molecule is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of a precorrin-6X(8-) and a precorrin-6A(7-).
IUPAC name: 3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-3-yl]propanoic acid
SMILES: C[C@]1(CCC(=O)O)C2=NC(=C1CC(=O)O)[C@]1(C)N/C(=C\C3=NC(=C(CCC(=O)O)[C@]3(C)CC(=O)O)C[C@]3(C)N=C(C2)C(CCC(=O)O)=C3CC(=O)O)[C@@H](CCC(=O)O)[C@]1(C)CC(=O)O
SELFIES: [C][C@][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=N][C][=Branch1][#Branch2][=C][Ring1][#Branch2][C][C][=Branch1][C][=O][O][C@][Branch1][C][C][N][/C][=Branch2][Branch1][=C][=C][\C][=N][C][=Branch2][Ring1][#Branch1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring1][#Branch2][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C@][Branch1][C][C][N][=C][Branch1][Branch1][C][Ring2][Ring2][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][Ring1][N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring2][Ring2][N][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1
Topological polar surface area: 348.0
XLogP: -2.1
The molecule is an L-lysine derivative that is N(alpha)-citryl-L-lysine having hydroxy and acetyl substituents attached to the side-chain amino group. It derives from a citric acid. It is a conjugate acid of a N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine(3-).
IUPAC name: 2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILES: CC(=O)N(O)CCCC[C@H](N=C(O)CC(O)(CC(=O)O)C(=O)O)C(=O)O
SELFIES: [C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/t9-,14?/m0/s1
Topological polar surface area: 202.0
XLogP: -2.6
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosa-7,10,13,16,19-pentaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](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][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C@@H1][Branch1][C][O][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/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 421.0
XLogP: -0.4
The molecule is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a glycosylglucose derivative, an amino disaccharide and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-alpha-D-glucosamine.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=Branch1][C][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][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)9(19)6(25-13(7)23)3-24-14-12(22)11(21)8(18)5(2-16)26-14/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8+,9-,10-,11+,12-,13+,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.7
The molecule is a 3-pyranone with a 4,5-double bond carrying a hydroxy group at position 4 and a hydroxymethyl group at position 6. It is a deoxyketohexose, an anhydrohexose and a member of 3-pyrones. It is a conjugate acid of an ascopyrone M(1-).
IUPAC name: (2S)-4-hydroxy-2-(hydroxymethyl)-2H-pyran-5-one
SMILES: O=C1CO[C@H](CO)C=C1O
SELFIES: [O][=C][C][O][C@H1][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1
Topological polar surface area: 66.8
XLogP: -0.8
The molecule is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a phenyldiazenyl substituent. It is a member of dipyrrins and an azo compound. It is a tautomer of a 3-[(2E)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-(phenylhydrazono)-2H-pyrrol-3-yl]propanoic acid.
IUPAC name: 3-[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2-phenyldiazenyl-1H-pyrrol-3-yl]propanoic acid
SMILES: C=CC1=C(C)C(O)=N/C1=C\c1[nH]c(N=Nc2ccccc2)c(CCC(=O)O)c1C
SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=N][/C][Ring1][#Branch1][=C][\C][NH1][C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][C][C]
InChI: InChI=1S/C22H22N4O3/c1-4-16-14(3)22(29)24-19(16)12-18-13(2)17(10-11-20(27)28)21(23-18)26-25-15-8-6-5-7-9-15/h4-9,12,23H,1,10-11H2,2-3H3,(H,24,29)(H,27,28)/b19-12-,26-25?
Topological polar surface area: 107.0
XLogP: 3.5
The molecule is a cysteine zwitterion derived from D-cysteine by transfer of a proton from each of the carboxy groups to the amino groups. It is an enantiomer of a L-cystine zwitterion. It is a tautomer of a D-cystine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2S)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate
SMILES: N[C@H](CSSC[C@@H](N)C(=O)O)C(=O)O
SELFIES: [N][C@H1][Branch1][=C][C][S][S][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1
Topological polar surface area: 186.0
XLogP: -5.0
The molecule is a monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end. It has a role as a fragrance, an allergen, a volatile oil component and a plant metabolite. It is a monoterpenoid, a primary alcohol and a 3,7-dimethylocta-2,6-dien-1-ol.
IUPAC name: (2E)-3,7-dimethylocta-2,6-dien-1-ol
SMILES: CC(C)=CCC/C(C)=C/CO
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][O]
InChI: InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
Topological polar surface area: 20.2
XLogP: 2.9
The molecule is a sesquiterpene lactonethat is 2,3-dihydroaromaticin substituted by an alpha-hydroxy group at position 6. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol.
IUPAC name: (3aS,5R,5aS,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
SMILES: C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](O)[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C@@H1][C][C][C][=Branch1][C][=O][C@@][Ring1][=Branch1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][Ring1][=C]
InChI: InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1
Topological polar surface area: 63.6
XLogP: 1.1
The molecule is a tripeptide composed of two L-leucine units joined to L-alanine by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-alanine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CC(C)C)C(O)=N[C@@H](C)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H29N3O4/c1-8(2)6-11(16)13(19)18-12(7-9(3)4)14(20)17-10(5)15(21)22/h8-12H,6-7,16H2,1-5H3,(H,17,20)(H,18,19)(H,21,22)/t10-,11-,12-/m0/s1
Topological polar surface area: 122.0
XLogP: -2.0
The molecule is a pyridinemonocarboxylic acid that is 5-methylpyridine-3-carboxylic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, methyl, and oxo groups, respectively. It is a pyridinemonocarboxylic acid, an imidazolone, a member of imidazolines and a member of methylpyridines.
IUPAC name: 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
SMILES: Cc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1
SELFIES: [C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)
Topological polar surface area: 91.6
XLogP: 1.6
The molecule is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9S diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols.
IUPAC name: (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
SMILES: O=C1c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@H1][Branch2][Ring1][Ring2][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][Branch1][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][Ring2][Ring1][=N]
InChI: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1
Topological polar surface area: 168.0
XLogP: -0.1
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 19-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and an (omega-1)-hydroxy fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 19-HETE.
IUPAC name: (5Z,8Z,11Z,14Z)-19-hydroxyicosa-5,8,11,14-tetraenoate
SMILES: CC(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][O][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,11-9-,12-10-
Topological polar surface area: 60.4
XLogP: 5.2