introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27+/t33-,34+,35+,37+,38-,39+,40+/m0/s1
Topological polar surface area: 149.0
XLogP: 11.3
The molecule is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment. It has a role as an antibacterial agent, a plant metabolite, a human xenobiotic metabolite, a human urinary metabolite and a human blood serum metabolite. It is a member of flavonols, a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a kaempferol oxoanion.
IUPAC name: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES: O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
Topological polar surface area: 107.0
XLogP: 1.9
The molecule is a member of the class of benzothiazoles that is 2,6'-bi-1,3-benzothiazole substituted at positions 2' 6 and 7 by 4-aminophenyl, methyl and sulfo groups respectively. The monosodium salt is the biological dye 'primuline'. It has a role as a fluorochrome and a histological dye. It is a member of benzothiazoles, a ring assembly, a substituted aniline and an arenesulfonic acid. It is a conjugate acid of a 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate.
IUPAC name: 2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
SMILES: Cc1ccc2nc(-c3ccc4nc(-c5ccc(N)cc5)sc4c3)sc2c1S(=O)(=O)O
SELFIES: [C][C][=C][C][=C][N][=C][Branch2][Ring1][O][C][=C][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][C][Ring1][N][=C][Ring1][S][S][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C21H15N3O3S3/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12/h2-10H,22H2,1H3,(H,25,26,27)
Topological polar surface area: 171.0
XLogP: 4.6
The molecule is a nucleoside analogue that is 2'-deoxyuridine in which the hydrogen at position 5 on the uracil ring is replaced by a carboxy group. It has a role as a Mycoplasma genitalium metabolite and a drug metabolite. It is a nucleoside analogue, a pyrimidine 2'-deoxyribonucleoside and an aromatic carboxylic acid. It derives from a uracil.
IUPAC name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILES: O=C(O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O
SELFIES: [O][=C][Branch1][C][O][C][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][=C][Ring1][#C][O]
InChI: InChI=1S/C10H12N2O7/c13-3-6-5(14)1-7(19-6)12-2-4(9(16)17)8(15)11-10(12)18/h2,5-7,13-14H,1,3H2,(H,16,17)(H,11,15,18)/t5-,6+,7+/m0/s1
Topological polar surface area: 136.0
XLogP: -1.3
The molecule is a galloyl-beta-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose. It derives from a gallic acid and a beta-D-glucose.
IUPAC name: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES: O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][=Branch1][C][O][C][C@H1][O][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1
Topological polar surface area: 311.0
XLogP: 0.4
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][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-1][O-1]
InChI: InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37H,3-11,13,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b14-12-,19-17-,20-18-/t37-/m1/s1
Topological polar surface area: 125.0
XLogP: 12.4
The molecule is an O-glycosyl-L-threonine having N-acetyl-beta-D-glucosaminyl as the glycosyl component. It is a non-proteinogenic L-alpha-amino acid, a monosaccharide derivative and an O-glycosyl-L-threonine.
IUPAC name: (2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@H](C)[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][#C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][P][O]
InChI: InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4-,6-,7+,8-,9-,10-,12-/m1/s1
Topological polar surface area: 172.0
XLogP: -5.2
The molecule is an organic cation obtained by protonation of the four free amino groups of butirosin B; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It derives from a neamine(4+). It is a conjugate acid of a butirosin B.
IUPAC name: [(2R,3S,4R,5R,6R)-5-azaniumyl-6-[(1R,2R,3S,4R,6S)-6-azaniumyl-4-[[(2S)-4-azaniumyl-2-hydroxybutanoyl]amino]-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methylazanium
SMILES: [NH3+]CC[C@H](O)C(O)=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O
SELFIES: [NH3+1][C][C][C@H1][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][C][C@H1][Branch1][C][NH3+1][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][NH3+1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][NH3+1][C@H1][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+4/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1
Topological polar surface area: 318.0
XLogP: -7.3
The molecule is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of thymidine 3'-monophosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a thymidine 3'-monophosphate.
IUPAC name: [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][N][C][=Branch1][C][=O][N][=C][Ring2][Ring1][Ring1][O-1]
InChI: InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1
Topological polar surface area: 151.0
XLogP: -2.6
The molecule is a HPETE anion obtained by deprotonation of the carboxy group of (8S)-HPETE. It is a HPETE anion and an 8-HPETE(1-). It is a conjugate base of an 8(S)-HPETE. It is an enantiomer of an 8(R)-HPETE(1-).
IUPAC name: (5Z,8S,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1
Topological polar surface area: 69.6
XLogP: 5.9
The molecule is a biaryl that is 5',10a'-dihydro-9H,9'H-2,2'-bixanthene-5,9,9'(10aH)-trione substituted by hydroxy groups at positions 1, 1', 5', 8 and 8' and methyl groups at positions 3, 3', 10a and 10a'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial and antifungal activities. It has a role as an antibacterial agent and a fungal metabolite. It is a biaryl, a polyphenol, a polyketide and a member of xanthones.
IUPAC name: (4aR)-7-[(5S,10aR)-1,5,9-trihydroxy-3,10a-dimethyl-8-oxo-5H-xanthen-2-yl]-8,9-dihydroxy-4a,6-dimethylxanthene-1,4-dione
SMILES: Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(O)=C1C(=O)C=C[C@H](O)[C@]1(C)O3)C(O)=C1C(=O)C=CC(=O)[C@]1(C)O2
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Branch1][C][C][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][C@H1][Branch1][C][O][C@][Ring1][Branch2][Branch1][C][C][O][Ring1][S][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][C][C][O][Ring2][Ring2][Branch1]
InChI: InChI=1S/C30H24O10/c1-11-9-15-21(27(37)23-13(31)5-7-17(33)29(23,3)39-15)25(35)19(11)20-12(2)10-16-22(26(20)36)28(38)24-14(32)6-8-18(34)30(24,4)40-16/h5-10,17,33,35-38H,1-4H3/t17-,29-,30-/m0/s1
Topological polar surface area: 171.0
XLogP: 2.9
The molecule is a primary aliphatic ammonium ion that is the conjugate acid of 2-methylpropanamine. It is a conjugate acid of a 2-methylpropanamine.
IUPAC name: 2-methylpropylazanium
SMILES: CC(C)C[NH3+]
SELFIES: [C][C][Branch1][C][C][C][NH3+1]
InChI: InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1
Topological polar surface area: 27.6
XLogP: 0.7
The molecule is a pyranone that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3-phenyloxiran-2-yl group at position 6 (the 2R,3S stereoisomer). Isolated from Didymocarpus aurantiacus and Piper rusbyi, it exhibits antileishmanial activity. It has a role as an antileishmanial agent and a metabolite. It is an epoxide, an ether and a member of 2-pyranones.
IUPAC name: 4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one
SMILES: COc1cc([C@@H]2O[C@H]2c2ccccc2)oc(=O)c1
SELFIES: [C][O][C][C][=C][Branch1][=C][C@@H1][O][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=Ring1][S]
InChI: InChI=1S/C14H12O4/c1-16-10-7-11(17-12(15)8-10)14-13(18-14)9-5-3-2-4-6-9/h2-8,13-14H,1H3/t13-,14-/m0/s1
Topological polar surface area: 48.1
XLogP: 1.5
The molecule is an eremorphilane sesquiterpenoid that is (+)-5-epi-aristolochene in which the pro-R hydrogen at position 2 has been replaced by a hydroxy group. It is a carbobicyclic compound, an eremophilane sesquiterpenoid, a member of octahydronaphthalenes, a secondary alcohol and a homoallylic alcohol. It derives from a (+)-5-epi-aristolochene.
IUPAC name: (2R,4R,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
SMILES: C=C(C)[C@@H]1CC=C2C[C@H](O)C[C@@H](C)[C@@]2(C)C1
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][=C][C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C@@][Ring1][Branch2][Branch1][C][C][C][Ring1][=N]
InChI: InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h6,11-12,14,16H,1,5,7-9H2,2-4H3/t11-,12-,14-,15-/m1/s1
Topological polar surface area: 20.2
XLogP: 3.9
The molecule is the anion of (R)-2-hydroxynonanoic acid. It derives from a nonanoate. It is a conjugate base of a (R)-2-hydroxynonanoic acid.
IUPAC name: (2R)-2-hydroxynonanoate
SMILES: CCCCCCC[C@@H](O)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/p-1/t8-/m1/s1
Topological polar surface area: 60.4
XLogP: 3.2
The molecule is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 3', 4 and 4' and a methoxy group at position 5. It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, a diphenylethane and a member of methoxybenzenes. It derives from a hydride of a 1,2-dihydrostilbene.
IUPAC name: 5-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxybenzene-1,2-diol
SMILES: COc1cc(CCc2ccc(O)c(O)c2)cc(O)c1O
SELFIES: [C][O][C][=C][C][Branch1][P][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][C][Branch1][C][O][=C][Ring1][P][O]
InChI: InChI=1S/C15H16O5/c1-20-14-8-10(7-13(18)15(14)19)3-2-9-4-5-11(16)12(17)6-9/h4-8,16-19H,2-3H2,1H3
Topological polar surface area: 90.2
XLogP: 2.7
The molecule is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is an aminopyrimidine, a pyrimidone, a ring assembly and a N-glycosyl compound.
IUPAC name: 5,6-diamino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4,5-dihydropyrimidin-2-one
SMILES: N=C1N=C(O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C(c2ccn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)n2)C1N
SELFIES: [N][=C][N][=C][Branch1][C][O][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][Branch2][Ring1][N][C][C][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][=Ring1][#C][C][Ring2][Ring1][=C][N]
InChI: InChI=1S/C18H26N6O8/c19-14-15(24(18(30)22-16(14)20)13-4-9(28)11(6-26)32-13)7-1-2-23(17(29)21-7)12-3-8(27)10(5-25)31-12/h1-2,8-15,25-28H,3-6,19H2,(H2,20,22,30)/t8-,9-,10+,11+,12+,13+,14?,15?/m0/s1
Topological polar surface area: 217.0
XLogP: -3.5
The molecule is the conjugate base of thiomorpholine-3-carboxylic acid. It is a member of thiomorpholines and a monocarboxylic acid anion. It is a conjugate base of a thiomorpholine-3-carboxylic acid and a thiomorpholine-3-carboxylic acid zwitterion.
IUPAC name: thiomorpholine-3-carboxylate
SMILES: O=C([O-])C1CSCCN1
SELFIES: [O][=C][Branch1][C][O-1][C][C][S][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/p-1
Topological polar surface area: 77.5
XLogP: -1.8
The molecule is a 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which the methyl substituents on the morpholine ring are in a cis relationship to each other and in which the remaining stereocentre has R configuration. It is an enantiomer of a (S)-fenpropimorph.
IUPAC name: (2R,6S)-4-[(2R)-3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
SMILES: C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
SELFIES: [C][C@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m1/s1
Topological polar surface area: 12.5
XLogP: 5.2
The molecule is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraenoic acid substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a retinoid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a retinoate.
IUPAC name: 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILES: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O
SELFIES: [C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)
Topological polar surface area: 37.3
XLogP: 6.3
The molecule is a pyrrolopyrimidine that is 7-deazaguanine bearing an aminomethyl substituent at the 7 position. It is a conjugate base of a 7-ammoniomethyl-7-deazaguanine.
IUPAC name: 2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILES: N=c1nc(O)c2c(CN)c[nH]c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][C][Branch1][Ring1][C][N][=C][NH1][C][=Ring1][#Branch1][NH1][Ring1][N]
InChI: InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)
Topological polar surface area: 109.0
XLogP: -1.9
The molecule is a UDP-amino sugar having N-acetylgalactosamine-5,6-ene as the amino sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of an UDP-N-acetylgalactosamine-5,6-ene(2-).
IUPAC name: [(2R,3R,4R,5R)-3-acetamido-4,5-dihydroxy-6-methylideneoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: C=C1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](N=C(C)O)[C@@H](O)[C@H]1O
SELFIES: [C][=C][O][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][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C17H25N3O16P2/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/h3-4,8,10-16,23-26H,1,5H2,2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t8-,10-,11+,12-,13-,14-,15-,16-/m1/s1
Topological polar surface area: 280.0
XLogP: -6.1
The molecule is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has a role as an allelochemical and a phytoalexin.
IUPAC name: 3H-1,3-benzoxazol-2-one
SMILES: Oc1nc2ccccc2o1
SELFIES: [O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2]
InChI: InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
Topological polar surface area: 38.3
XLogP: 1.2
The molecule is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of hexacosanoic acid substituted at position 2 by a 1-hydroxy-16-{2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl}hexadecyl group. It has a role as an epitope and a bacterial metabolite.
IUPAC name: 2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
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][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-33-29-31-37-43-49-55-61-67-75-73-77(75)69-63-57-51-45-39-35-34-38-44-50-56-62-68-76-72-74(76)66-60-54-48-42-36-30-27-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)
Topological polar surface area: 57.5
XLogP: 38.7
The molecule is a peptide cation obtained from the deprotonation of the carboxy group of L-phenylalanine residue, and protonation of the amino group of L-isoleucyl and protonation of the side chains of L-arginyl residues of kinetensin (1-8). It is the major species at pH 7.3. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate acid of a kinetensin (1-8).
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-azaniumyl-3-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
SMILES: CC[C@H](C)[C@H]([NH3+])C(O)=N[C@@H](C)C(O)=N[C@@H](CCCNC(N)=[NH2+])C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][NH3+1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C50H74N16O10/c1-4-28(2)40(51)46(73)60-29(3)41(68)61-34(13-8-20-57-49(52)53)42(69)62-35(14-9-21-58-50(54)55)43(70)64-37(25-32-26-56-27-59-32)47(74)66-22-10-15-39(66)45(72)63-36(23-31-16-18-33(67)19-17-31)44(71)65-38(48(75)76)24-30-11-6-5-7-12-30/h5-7,11-12,16-19,26-29,34-40,67H,4,8-10,13-15,20-25,51H2,1-3H3,(H,56,59)(H,60,73)(H,61,68)(H,62,69)(H,63,72)(H,64,70)(H,65,71)(H,75,76)(H4,52,53,57)(H4,54,55,58)/p+2/t28-,29-,34-,35-,36-,37-,38-,39-,40-/m0/s1
Topological polar surface area: 444.0
XLogP: -2.3
The molecule is amide formed between 6-aminopenicillanic acid and benzylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains a 6-aminopenicilloyl group.
IUPAC name: (2R,4S)-2-[(1R)-1-amino-2-(benzylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CC1(C)S[C@H]([C@H](N)C(O)=NCc2ccccc2)N[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H21N3O3S/c1-15(2)11(14(20)21)18-13(22-15)10(16)12(19)17-8-9-6-4-3-5-7-9/h3-7,10-11,13,18H,8,16H2,1-2H3,(H,17,19)(H,20,21)/t10-,11+,13-/m1/s1
Topological polar surface area: 130.0
XLogP: -1.7