introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an N-acylamino acid that consists of 6-aminohexanoic acid bearing an N-(3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid, an organobromine compound and a member of 2-nitrophenols. It derives from a 6-aminohexanoic acid.
IUPAC name: 6-[[2-(3-bromo-4-hydroxy-5-nitrophenyl)acetyl]amino]hexanoic acid
SMILES: O=C(O)CCCCCN=C(O)Cc1cc(Br)c(O)c([N+](=O)[O-])c1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][N][=C][Branch1][C][O][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O]
InChI: InChI=1S/C14H17BrN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)
Topological polar surface area: 132.0
XLogP: 2.4
The molecule is an organic heterotetracyclic compound and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 610-2(1+).
IUPAC name: 4-[9-(dimethylamino)-11,11-dimethyl-3,4-dihydro-2H-naphtho[2,3-g]quinolin-1-ium-1-yl]butanoic acid;perchlorate
SMILES: CN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2)CCC[N+]=3CCCC(=O)[O-].[O-][Cl+3]([O-])([O-])O
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][=N][C][C][C][N+1][=Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1].[O-1][Cl+3][Branch1][C][O-1][Branch1][C][O-1][O]
InChI: InChI=1S/C25H30N2O2.ClHO4/c1-25(2)21-15-20(26(3)4)10-9-17(21)13-19-14-18-7-5-11-27(12-6-8-24(28)29)23(18)16-22(19)25;2-1(3,4)5/h9-10,13-16H,5-8,11-12H2,1-4H3;(H,2,3,4,5)
Topological polar surface area: 118.0
The molecule is a phenolate anion obtained by deprotonation of the 4-hydroxy group of deoxyherqueinone. It is the major microspecies at pH 7.3. It has a role as an antibacterial agent and a fungal metabolite. It is a conjugate base of a deoxyherqueinone.
IUPAC name: (9R)-4,6-dihydroxy-5-methoxy-1,8,8,9-tetramethyl-3-oxo-9H-phenaleno[1,2-b]furan-7-olate
SMILES: COc1c(O)c2c3c(c4c(c([O-])c3c1O)C(C)(C)[C@@H](C)O4)C(C)=CC2=O
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][C][=Branch2][Ring1][=C][=C][C][=Branch1][N][=C][Branch1][C][O-1][C][Ring1][#Branch1][=C][Ring1][N][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][C][O][Ring1][=N][C][Branch1][C][C][=C][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)18-14(20(3,4)8(2)26-18)15(22)13(12)17(24)19(25-5)16(11)23/h6,8,22-24H,1-5H3/p-1/t8-/m1/s1
Topological polar surface area: 99.0
XLogP: 5.1
The molecule is a carotenoic acid that is the 6'-monomethyl ester of 9'-cis-6,6'-diapocarotene-6,6'-dioic acid. It has a role as an antioxidant, an insulin-sensitizing drug, a biological pigment, an anti-inflammatory agent, a food colouring and an apoptosis inducer. It is a carotenoic acid, a dicarboxylic acid monoester and a methyl ester.
IUPAC name: (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
SMILES: COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-
Topological polar surface area: 63.6
XLogP: 7.5
The molecule is a 3-nitrotyrosine comprising D-tyrosine having a nitro group at the 3-position on the phenyl ring. It is a 3-nitrotyrosine, a D-tyrosine derivative and a D-alpha-amino acid. It is an enantiomer of a 3-nitro-L-tyrosine.
IUPAC name: (2R)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid
SMILES: N[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
SELFIES: [N][C@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m1/s1
Topological polar surface area: 129.0
XLogP: -2.0
The molecule is a monoterpenoid indole alkaloid that consists of ajmalan substituted at positions 17 and 21 by hydroxy groups. It is a monoterpenoid indole alkaloid and a hemiaminal. It is a conjugate base of an ajmalinium. It derives from a hydride of an ajmalan.
IUPAC name: (1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
SMILES: CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)N3[C@@H]1O
SELFIES: [C][C][C@H1][C@@H1][C][C@H1][C@@H1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][#Branch2][C][C@@H1][Branch1][Branch2][C][Ring1][S][C@H1][Ring1][Branch1][O][N][Ring1][P][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1
Topological polar surface area: 46.9
XLogP: 1.8
The molecule is a natural product found in Juglans sinensis. It has a role as a plant metabolite. It is a cyclic terpene ketone, a dihydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
IUPAC name: (4aS,6aS,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@@H1][C@@][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][N][C][C][C@][Ring1][S][Ring2][Ring1][Branch1][C][C@@H1][Ring2][Ring1][=N][C][Ring2][Ring2][C]
InChI: InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-27(4)18(19(30)16-25)7-8-21-28(27,5)10-9-20-26(3,17-31)22(32)15-23(33)29(20,21)6/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21-,22-,26-,27+,28+,29-,30-/m0/s1
Topological polar surface area: 94.8
XLogP: 5.5
The molecule is hexanoic acid with four hydroxy groups at C-3, C-4, C-5, C-6, and an amino group at C-2. It has a role as a bacterial metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2-amino-2-deoxy-D-gluconate. It is a tautomer of a 2-amino-2-deoxy-D-gluconic acid zwitterion.
IUPAC name: (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid
SMILES: N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1
Topological polar surface area: 144.0
XLogP: -5.9
The molecule is the L-enantiomer of N-acetylcitrulline. It is a N-acetylcitrulline and a N-acetyl-L-amino acid. It derives from a L-citrulline. It is a conjugate acid of a N-acetyl-L-citrullinate.
IUPAC name: (2S)-2-acetamido-5-(carbamoylamino)pentanoic acid
SMILES: CC(O)=N[C@@H](CCCNC(=N)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1
Topological polar surface area: 122.0
XLogP: -2.3
The molecule is an aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes.
IUPAC name: 2-phenylacetaldehyde
SMILES: O=CCc1ccccc1
SELFIES: [O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
Topological polar surface area: 17.1
XLogP: 1.8
The molecule is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2 and in which the 9-hydroxy group is substituted by a glutaramido group. It has a role as a hapten. It is a member of N-acetylneuraminic acids, a secondary carboxamide and a member of acetamides.
IUPAC name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(4-carboxybutanoylamino)-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CN=C(O)CCCC(=O)O)OC(C(=O)O)=C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][N][=C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C16H24N2O10/c1-7(19)18-13-8(20)5-10(16(26)27)28-15(13)14(25)9(21)6-17-11(22)3-2-4-12(23)24/h5,8-9,13-15,20-21,25H,2-4,6H2,1H3,(H,17,22)(H,18,19)(H,23,24)(H,26,27)/t8-,9+,13+,14+,15+/m0/s1
Topological polar surface area: 203.0
XLogP: -2.7
The molecule is a secondary alcohol that is propan-2-ol substituted by a 2-allylphenoxy group at position 1 and an isopropylamino group at position 3. It is a beta-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent. It has a role as an anti-arrhythmia drug, an antihypertensive agent, a beta-adrenergic antagonist and a sympatholytic agent. It is a secondary alcohol and a secondary amino compound.
IUPAC name: 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILES: C=CCc1ccccc1OCC(O)CNC(C)C
SELFIES: [C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C]
InChI: InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
Topological polar surface area: 41.5
XLogP: 3.1
The molecule is a monoterpenoid that is furan in which the hydrogen at position 3 is replaced by a 4-methylpent-3-en-1-yl group. A defensive allomone of thrips that has a flowery, citrus-like flavour. It has a role as a semiochemical, a metabolite and a fragrance. It is a member of furans and a monoterpenoid.
IUPAC name: 3-(4-methylpent-3-enyl)furan
SMILES: CC(C)=CCCc1ccoc1
SELFIES: [C][C][Branch1][C][C][=C][C][C][C][C][=C][O][C][=Ring1][Branch1]
InChI: InChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3
Topological polar surface area: 13.1
XLogP: 3.2
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 8Z,11Z,14Z-eicosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-icosa-8,11,14-trienoic acid.
IUPAC name: [(2S)-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][C][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/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,39,42H,3-10,12,14-16,20,23,25-38H2,1-2H3/b13-11-,19-17-,21-18-,24-22-/t39-/m0/s1
Topological polar surface area: 72.8
XLogP: 14.1
The molecule is an S-substituted glutathione(1-) resulting from the protonation of the primary amino group and the deprotonation of both of the carboxy groups of S-methyl glutathione. The major microspecies at pH 7.3. It is a S-substituted glutathione(1-) and a methyl sulfide. It derives from a glutathionate(1-). It is a conjugate base of a S-methylglutathione zwitterion.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: CSC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
SELFIES: [C][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t6-,7-/m0/s1
Topological polar surface area: 191.0
XLogP: -2.8
The molecule is the (S)-enantiomer of methylmalonyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a (S)-methylmalonyl-CoA(5-).
IUPAC name: (2S)-3-[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]ethylsulfanyl]-2-methyl-3-oxopropanoic acid
SMILES: C[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@@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/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18-,22+/m0/s1
Topological polar surface area: 426.0
XLogP: -5.4
The molecule is a nitroaniline that is 4-nitroaniline in which the hydrogens at positions 2 and 6 are replaced by chlorines. An agricultural fungicide, it is not approved for use in the European Union. It has a role as an antifungal agrochemical. It is a dichlorobenzene, an aromatic fungicide and a nitroaniline.
IUPAC name: 2,6-dichloro-4-nitroaniline
SMILES: Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
SELFIES: [N][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Cl]
InChI: InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
Topological polar surface area: 71.8
XLogP: 2.9
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 27 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]heptacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(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][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/C44H89NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-42(48)44(50)45-40(38-46)43(49)41(47)36-33-30-27-25-24-26-29-32-35-39(2)3/h39-43,46-49H,4-38H2,1-3H3,(H,45,50)/t40-,41+,42?,43-/m0/s1
Topological polar surface area: 110.0
XLogP: 16.6
The molecule is a selinene that is decahydronaphthalene substituted by a isopropenyl group at position 7, a methyl group at position 4a and a methylidene group at position 1. It has a role as a plant metabolite.
IUPAC name: 8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILES: C=C(C)C1CCC2(C)CCCC(=C)C2C1
SELFIES: [C][=C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=C][C][Ring1][Branch2][C][Ring1][N]
InChI: InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3
Topological polar surface area: 0.0
XLogP: 5.4
The molecule is a medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a hexanoic acid and a coenzyme A. It is a conjugate acid of a hexanoyl-CoA(4-).
IUPAC name: S-[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]ethyl] hexanethioate
SMILES: CCCCCC(=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][=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/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 389.0
XLogP: -3.7
The molecule is a ten-membered glucosamine oligosaccharide comprising eight alpha-L-rhamnosyl residues (one at the reducing end) and two N-acetyl-beta-D-glucosaminyl residues in a linear sequence.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O)O[C@@H](C)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2N=C(C)O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][Branch2][O][C@H1][C@H1][Branch2][Ring1][Ring2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@H1][Ring1][=Branch2][O][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch2][=Branch2][Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][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][Branch2][Branch1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][=N][O][C@H1][Ring2][Ring2][Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][=Branch1][=Branch2][O]
InChI: InChI=1S/C64H108N2O43/c1-13-28(72)38(82)50(55(90)91-13)105-63-51(39(83)29(73)17(5)97-63)106-56-25(65-21(9)69)46(35(79)23(11-67)99-56)101-60-45(89)49(34(78)20(8)94-60)104-62-54(42(86)32(76)16(4)96-62)109-64-52(40(84)30(74)18(6)98-64)107-57-26(66-22(10)70)47(36(80)24(12-68)100-57)102-59-44(88)48(33(77)19(7)93-59)103-61-53(41(85)31(75)15(3)95-61)108-58-43(87)37(81)27(71)14(2)92-58/h13-20,23-64,67-68,71-90H,11-12H2,1-10H3,(H,65,69)(H,66,70)/t13-,14-,15-,16-,17-,18-,19-,20-,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+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
Topological polar surface area: 679.0
XLogP: -12.9
The molecule is a trisaccharide consisting of D-galactopyranose, beta-D-galactopyranose and D-glucopyranose joined in sequence by (1->6) and (1->4) glycosidic bonds. It is a trisaccharide and a partially-defined glycan. It derives from a lactose.
IUPAC name: (2R,3R,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: OC[C@H]1OC(OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C][Branch2][Ring2][#Branch2][O][C][C@H1][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][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11-,12-,13-,14-,15-,16?,17?,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -6.9
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (19R)-19-hydroxyicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (19R)-19-hydroxyicosanoic acid. It is a conjugate acid of an ascr#36(1-).
IUPAC name: (19R)-19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyicosanoic acid
SMILES: C[C@H](CCCCCCCCCCCCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][#Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C26H50O6/c1-21(31-26-24(28)20-23(27)22(2)32-26)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-25(29)30/h21-24,26-28H,3-20H2,1-2H3,(H,29,30)/t21-,22+,23-,24-,26-/m1/s1
Topological polar surface area: 96.2
XLogP: 7.5
The molecule is an organic sodium salt obtained by formal condensation of N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-D-alpha-glutamine with one equivalent of sodium hydroxide. The racemate is lorglumide sodium, a CCK antagonist. It contains a (R)-lorglumide(1-). It is an enantiomer of a (S)-lorglumide sodium.
IUPAC name: sodium;(4R)-4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoic acid
SMILES: CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)N=C(O)c1ccc(Cl)c(Cl)c1.[Na+]
SELFIES: [C][C][C][C][C][N][Branch1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2].[Na+1]
InChI: InChI=1S/C22H32Cl2N2O4.Na/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16;/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28);/q;+1/t19-;/m1./s1
Topological polar surface area: 86.7