introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4' and a lavandulyl group at position 8. Isolated from Physena madagascariensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
IUPAC name: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-2,3-dihydrochromen-4-one
SMILES: C=C(C)CC[C@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O)C(=C)C
SELFIES: [C][=C][Branch1][C][C][C][C][C@H1][Branch2][Ring2][Ring2][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=O][C][=Branch1][C][=C][C]
InChI: InChI=1S/C25H28O5/c1-14(2)5-6-17(15(3)4)11-19-20(27)12-21(28)24-22(29)13-23(30-25(19)24)16-7-9-18(26)10-8-16/h7-10,12,17,23,26-28H,1,3,5-6,11,13H2,2,4H3/t17-,23+/m1/s1
Topological polar surface area: 87.0
XLogP: 6.4
The molecule is an N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine that has (S)-configuration (the racemate is lorglumide, a CCK antagonist). It is a conjugate acid of a (S)-lorglumide(1-). It is an enantiomer of a (R)-lorglumide.
IUPAC name: (4S)-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
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]
InChI: InChI=1S/C22H32Cl2N2O4/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)/t19-/m0/s1
Topological polar surface area: 86.7
XLogP: 5.5
The molecule is a sphingoid 1-phosphate that is the monophosphorylated derivative of sphinganine. It has a role as a mouse metabolite. It derives from a sphinganine. It is a conjugate acid of a sphinganine 1-phosphate(1-).
IUPAC name: [(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O
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][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1
Topological polar surface area: 113.0
XLogP: 2.4
The molecule is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is an amino disaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-phosphonooxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H]([C@H](O)CO)O2)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][Ring2][=Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring1][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C16H28NO16P/c1-5(19)17-9-11(23)10(22)8(31-14(9)24)4-30-16(15(25)26)2-6(20)13(33-34(27,28)29)12(32-16)7(21)3-18/h6-14,18,20-24H,2-4H2,1H3,(H,17,19)(H,25,26)(H2,27,28,29)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,16-/m1/s1
Topological polar surface area: 282.0
XLogP: -6.6
The molecule is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione substituted by 3,4-dimethoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as a metabolite, an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a delta-lactone and an enone.
IUPAC name: (1S,2S,7R,10R)-14-(3,4-dimethoxyphenyl)-1,7-dihydroxy-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione
SMILES: COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch1][C][C@][Branch1][C][O][C@@][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][Branch1][C][C][C@][Ring1][#Branch2][Branch1][C][O][C][C][C@@][Ring1][S][Branch1][C][C][O][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][S][O][C]
InChI: InChI=1S/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1
Topological polar surface area: 112.0
XLogP: 2.8
The molecule is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.
IUPAC name: [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate
SMILES: C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](O)[C@@]23C(=C[C@H](OC(=O)CCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
SELFIES: [C][=C][C][=Branch1][C][=C][C][C][C@][Branch1][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@@][C][=Branch2][Ring1][Ring2][=C][C@H1][Branch1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][N][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C28H40O8/c1-8-10-24(32)35-20-14-21-25(33-18(5)29)36-26(34-19(6)30)28(21)22(15-20)27(7,12-11-16(3)9-2)17(4)13-23(28)31/h9,14,17,20,22-23,25-26,31H,2-3,8,10-13,15H2,1,4-7H3/t17-,20+,22+,23+,25+,26-,27-,28-/m1/s1
Topological polar surface area: 108.0
XLogP: 4.8
The molecule is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt(II)-factor IV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial metabolite. It is a conjugate base of a cobalt(II)-factor IV.
IUPAC name: cobalt;3-[(4R,6Z,11Z,13S,14S,16Z,18S,19S)-4,8,13-tris(2-carboxylatoethyl)-3,9,14-tris(carboxylatomethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,10(26),11,15(25),16-octaen-18-yl]propanoate
SMILES: CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)[O-])C3=NC12C1=C(CC(=O)[O-])[C@@](C)(CCC(=O)[O-])C(=N1)C=c1[n-]c(c(CC(=O)[O-])c1CCC(=O)[O-])=CC1=NC(=C3)[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=O)[O-].[Co]
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C@@][Branch1][C][C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=N][C][Ring1][S][Ring1][O][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][Ring2][=N][Ring1][#C][C][=C][N-1][C][Branch2][Ring1][Ring2][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][=C][C][=N][C][=Branch1][Branch1][=C][Ring2][Ring2][=Branch1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Ring1][O][C][C][C][=Branch1][C][=O][O-1].[Co]
InChI: InChI=1S/C44H50N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15-17,20,23-24H,5-14,18-19H2,1-4H3,(H8,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/p-8/t20?,23-,24-,41-,42+,43+,44?;/m1./s1
Topological polar surface area: 345.0
The molecule is an organic heteropentacyclic compound and monoterpenoid indole alkaloid produced by the medicinal plant Catharanthus roseus via strictosidine. It is a bridged compound, an organic heteropentacyclic compound, a methyl ester, a monoterpenoid indole alkaloid, a tertiary amino compound and an alkaloid ester. It is a conjugate base of a catharanthine(1+).
IUPAC name: methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
SMILES: CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
SELFIES: [C][C][C][=C][C@@H1][C][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][Branch1][C][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1
Topological polar surface area: 45.3
XLogP: 2.8
The molecule is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted at positions 3, 4, and 5 by pentan-3-yloxy, acetamido, and amino groups, respectively (the 3R,4R,5S enantiomer). An antiviral drug, it is used as the corresponding ethyl ester prodrug, oseltamivir, to slow the spread of influenza. It has a role as an antiviral drug, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a marine xenobiotic metabolite. It is a cyclohexenecarboxylic acid, an acetate ester, an amino acid and a primary amino compound.
IUPAC name: (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1N=C(C)O
SELFIES: [C][C][C][Branch1][Ring1][C][C][O][C@@H1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
Topological polar surface area: 102.0
XLogP: -1.9
The molecule is a member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3' and 4' respectively. It is a member of acetophenones and a dimethoxybenzene.
IUPAC name: 1-(3,4-dimethoxyphenyl)ethanone
SMILES: COc1ccc(C(C)=O)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][O][C]
InChI: InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3
Topological polar surface area: 35.5
XLogP: 1.8
The molecule is a branched pentasaccharide consisting of a trisaccharide chain of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with alpha-L-fucosyl residues attached by (1->2) and (1->3) linkages to the beta-D-galactose and beta-D-glucose residues respectively. It derives from an alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-Glcp.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5R,6R)-2,3-dihydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][=Branch1][#C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C30H52O24/c1-6-11(34)15(38)18(41)27(46-6)53-24-21(44)26(45)48-10(5-33)22(24)51-30-25(54-28-19(42)16(39)12(35)7(2)47-28)23(14(37)9(4-32)50-30)52-29-20(43)17(40)13(36)8(3-31)49-29/h6-45H,3-5H2,1-2H3/t6-,7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-,28-,29+,30-/m0/s1
Topological polar surface area: 387.0
XLogP: -8.5
The molecule is a monocarboxylic acid anion that is the conjugate base of oleanolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of an oleanolic acid.
IUPAC name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES: CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][P][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][C@@H1][Ring2][Ring1][O][C][Ring2][Ring1][S]
InChI: InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
Topological polar surface area: 60.4
XLogP: 8.1
The molecule is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosyl(malonyl)glucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It derives from a lyciumoside IV.
IUPAC name: 3-[[(2R,3S,4S,5R,6R)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4R,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES: C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][=C][C@][Branch1][C][C][Branch2][Branch1][Branch1][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][/C][C][O][C@@H1][O][C@H1][Branch1][=N][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][S][O][O][C@@H1][O][C@H1][Branch1][=N][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][Ring2][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][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C44H68O22/c1-7-44(6,66-43-39(58)36(55)40(27(64-43)21-60-31(50)18-29(47)48)65-42-38(57)34(53)32(51)25(5)62-42)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)19-61-41-37(56)35(54)33(52)26(63-41)20-59-30(49)17-28(45)46/h7,11,14-15,25-27,32-43,51-58H,1,8-10,12-13,16-21H2,2-6H3,(H,45,46)(H,47,48)/b22-11+,23-15+,24-14-/t25-,26+,27+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,44+/m0/s1
Topological polar surface area: 344.0
XLogP: 0.3
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate.
IUPAC name: [(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl] phosphate
SMILES: O=P([O-])([O-])OC[C@@H](O)[C@@H](O)c1cnc[nH]1
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/t5-,6+/m1/s1
Topological polar surface area: 142.0
XLogP: -3.3
The molecule is a member of the class of hydroxybiphenyls that is biphenyl-4,4'-diol in which the hydrogen at position 2 has been replaced by a chlorine. It is a member of monochlorobenzenes and a member of hydroxybiphenyls. It derives from a biphenyl-4,4'-diol.
IUPAC name: 3-chloro-4-(4-hydroxyphenyl)phenol
SMILES: Oc1ccc(-c2ccc(O)cc2Cl)cc1
SELFIES: [O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][=C]
InChI: InChI=1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H
Topological polar surface area: 40.5
XLogP: 3.7
The molecule is a lysophosphatidylcholine 18:2 in which the acyl group is specified as linoleoyl and is located at position 2. It is a lysophosphatidylcholine(0:0/18:2) and a linoleoyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.
IUPAC name: [(2R)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
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][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1
Topological polar surface area: 105.0
XLogP: 5.0
The molecule is a carbotricyclic compound that is (+)-epi-isozizaene in which the hydrogens at position 5 have been replaced by an oxo group. It has a role as a bacterial metabolite. It is a sesquiterpenoid, a carbocyclic antibiotic, a carbotricyclic compound, an enone and a cyclic terpene ketone. It derives from a hydride of a (+)-epi-isozizaene.
IUPAC name: (1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one
SMILES: CC1=C2C(=O)C[C@H](C)[C@]23CC[C@@H](C3)C1(C)C
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C@][Ring1][#Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][=N][Branch1][C][C][C]
InChI: InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m0/s1
Topological polar surface area: 17.1
XLogP: 3.6
The molecule is a monounsaturated fatty acid anion that is the conjugate base of (2E)-oct-2-enoic acid. Major species at pH 7.3. It is a monounsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (2E)-oct-2-enoic acid.
IUPAC name: (E)-oct-2-enoate
SMILES: CCCCC/C=C/C(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/p-1/b7-6+
Topological polar surface area: 40.1
XLogP: 3.3
The molecule is an anthocyanin cation found in the leaves and stems of Arabidopsis thaliana. It has a role as a metabolite. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-).
IUPAC name: 3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES: COc1cc(C=CC(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]6O)cc(O)cc5[o+]c4-c4ccc(O)c(O)c4)O[C@H](COC(=O)/C=C/c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][O][#Branch1][C][=C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][=Branch2][S][O][C@H1][C@H1][Branch2][=Branch1][Ring2][O][C][=C][C][=C][Branch2][Ring1][#C][O][C@@H1][O][C@H1][Branch1][=N][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][S][O][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][=Branch2][O+1][=C][Ring2][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@H1][Branch2][Ring2][=Branch2][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][Branch1][O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][=C][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][#Branch1][N][O]
InChI: InChI=1S/C61H66O34/c1-82-35-13-25(14-36(83-2)46(35)73)6-12-43(70)94-56-45(72)32(66)21-86-60(56)95-57-52(79)49(76)40(22-84-42(69)11-5-24-3-8-28(9-4-24)87-58-53(80)50(77)47(74)38(20-62)91-58)93-61(57)90-37-18-29-33(88-55(37)26-7-10-30(64)31(65)15-26)16-27(63)17-34(29)89-59-54(81)51(78)48(75)39(92-59)23-85-44(71)19-41(67)68/h3-18,32,38-40,45,47-54,56-62,66,72,74-81H,19-23H2,1-2H3,(H4-,63,64,65,67,68,70,73)/p+1/b11-5+/t32-,38-,39-,40-,45+,47-,48-,49-,50+,51+,52+,53-,54-,56-,57-,58-,59-,60+,61-/m1/s1
Topological polar surface area: 513.0
The molecule is a carboxamidine, a formamidine insecticide, a formamidine acaricide and a member of monochlorobenzenes. It has a role as an antifeedant.
IUPAC name: N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide
SMILES: Cc1cc(Cl)ccc1N=CN(C)C
SELFIES: [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][=C][N][Branch1][C][C][C]
InChI: InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3
Topological polar surface area: 15.6
XLogP: 2.9
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dicapryl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dicapryl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-2,3-di(decanoyloxy)propyl] phosphate
SMILES: CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][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]
InChI: InChI=1S/C23H45O8P/c1-3-5-7-9-11-13-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/p-2/t21-/m1/s1
Topological polar surface area: 125.0
XLogP: 6.3
The molecule is a branched amino tetrasaccharide consisting of three alpha-L-rhamnose residues linked sequentially (1->2) and (1->3) (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the central rhamnose.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3-hydroxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch1][#Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C26H45NO18/c1-6-12(30)17(35)18(36)25(40-6)45-22-21(44-24-11(27-9(4)29)16(34)15(33)10(5-28)42-24)14(32)8(3)41-26(22)43-20-13(31)7(2)39-23(38)19(20)37/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-/m0/s1
Topological polar surface area: 296.0
XLogP: -5.9