introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydroxycoumarin that is novobiocin lacking the carbamoyl group from position 3 on the hexose ring. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin, a hexoside and a monosaccharide derivative. It is a conjugate acid of a descarbamoylnovobiocin(1-).
IUPAC name: N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILES: CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
SELFIES: [C][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][Branch1][O][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][C][O][C][Ring2][Ring2][Branch1][Branch1][C][C][C]
InChI: InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/t23-,24+,26+,29+/m0/s1
Topological polar surface area: 164.0
XLogP: 3.3
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#16, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#16.
IUPAC name: 10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCC(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][S][O][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C16H30O6/c1-12-13(17)11-14(18)16(22-12)21-10-8-6-4-2-3-5-7-9-15(19)20/h12-14,16-18H,2-11H2,1H3,(H,19,20)/p-1/t12-,13+,14+,16+/m0/s1
Topological polar surface area: 99.0
XLogP: 2.8
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid.
IUPAC name: (10Z,13Z,16Z,19Z,22Z)-octacosa-10,13,16,19,22-pentaenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)[O-]
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][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-27H2,1H3,(H,29,30)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 40.1
XLogP: 10.6
The molecule is an aromatic ether resulting from oxidative dimerisation between the 4-hydroxy group of one molecule of (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol and the 3-position of the 4-hydroxybenzyl group of another. It is a member of phenols, a tertiary amino compound, an aromatic ether and a bisbenzylisoquinoline alkaloid. It derives from a dauricine.
IUPAC name: (1R)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILES: COc1cc2c(cc1O)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(O)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@H1][Branch2][Branch1][Ring1][C][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][=C][C][Branch2][Ring1][Branch2][C][C@@H1][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C][C][N][Ring1][=N][C][=C][C][=C][Ring2][Ring1][Branch1][O][C][=C][Ring2][Ring1][=N][N][Branch1][C][C][C][C][Ring2][Ring2][Branch2]
InChI: InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1
Topological polar surface area: 94.9
XLogP: 6.0
The molecule is a tricarboxylic acid, an organic heterobicyclic compound and a member of orthoquinones. It is a conjugate acid of a 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate.
IUPAC name: 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylic acid
SMILES: NC(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1=O)C(=O)O
SELFIES: [N][C][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring1][P][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)
Topological polar surface area: 184.0
XLogP: -4.0
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
IUPAC name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)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][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O][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/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18-/t39-,40+/m0/s1
Topological polar surface area: 149.0
XLogP: 12.5
The molecule is a benzophenanthridine alkaloid comprising dihydrosanguinarine carrying a hydroxy substituent at the 10-position. It derives from a hydride of a sanguinarine.
IUPAC name: 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-15-ol
SMILES: CN1Cc2c3c(cc(O)c2-c2ccc4cc5c(cc4c21)OCO5)OCO3
SELFIES: [C][N][C][C][=C][C][=Branch2][Ring1][P][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=Branch1][O][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring2][Ring1][Ring1][O][C][O][Ring1][Branch2][O][C][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3
Topological polar surface area: 60.4
XLogP: 3.8
The molecule is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethylamine. A fungicide used for foiliar application and as a seed treatment in order to control botrystis, powdery mildew and other diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an organochlorine compound, a member of pyridines, a member of (trifluoromethyl)benzenes and a benzamide fungicide.
IUPAC name: N-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl]-2-(trifluoromethyl)benzamide
SMILES: OC(=NCCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F
SELFIES: [O][C][=Branch2][Ring1][#Branch1][=N][C][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26)
Topological polar surface area: 42.0
XLogP: 4.5
The molecule is an optically active form of 1,2-distearoylphosphatidylethanolamine having (S)-configuration. It is a conjugate base of a (S)-1,2-distearoylphosphatidylethanolaminium. It is an enantiomer of a (R)-1,2-distearoylphosphatidylethanolamine.
IUPAC name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
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][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][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/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1
Topological polar surface area: 134.0
XLogP: 12.4
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ketorolac. The major species at pH 7.3. It is a monocarboxylic acid anion and an amino-acid anion. It is a conjugate base of a ketorolac.
IUPAC name: 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILES: O=C(c1ccccc1)c1ccc2n1CCC2C(=O)[O-]
SELFIES: [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/p-1
Topological polar surface area: 62.1
XLogP: 2.6
The molecule is a benzamide obtained via formal condensation of 4-nitrosobenzoic acid and 2-(diethylamino)ethylamine. It is a member of benzamides and a nitroso compound.
IUPAC name: N-[2-(diethylamino)ethyl]-4-nitrosobenzamide
SMILES: CCN(CC)CCNC(=O)c1ccc(N=O)cc1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][N][=O][C][=C][Ring1][Branch2]
InChI: InChI=1S/C13H19N3O2/c1-3-16(4-2)10-9-14-13(17)11-5-7-12(15-18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,14,17)
Topological polar surface area: 61.8
XLogP: 0.9
The molecule is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin N. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an aclacinomycin N(1+). It is a tautomer of an aclacinomycin N.
IUPAC name: (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylazaniumyl)-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,7-dihydroxy-1-methoxycarbonyl-6,11-dioxo-3,4-dihydro-1H-tetracen-5-olate
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Branch1][Branch2][O][C@H1][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch2][Ring1][P][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][O][C@H1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][Branch2][C@H1][Branch1][C][C][O][Ring1][P][C@H1][Branch1][C][C][O][Ring2][Ring1][N][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C@H1][Ring2][Branch1][Ring2][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1
Topological polar surface area: 224.0
XLogP: 4.4
The molecule is a long-chain fatty acid anion that is the conjugate base of 11-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a human metabolite and a hypoglycemic agent. It is a conjugate base of an 11-PAHSA.
IUPAC name: 11-hexadecanoyloxyoctadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][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/C34H66O4/c1-3-5-7-9-10-11-12-13-14-15-19-23-27-31-34(37)38-32(28-24-20-8-6-4-2)29-25-21-17-16-18-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1
Topological polar surface area: 66.4
XLogP: 14.9
The molecule is a sesquiterpene that is 1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene carrying foru methyl substituents at positions 1, 1, 3a and 7. It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene, a carbotricyclic compound and a polycyclic olefin.
IUPAC name: (1aR,3aS,7bS)-1,1,3a,7-tetramethyl-2,3,4,5,6,7b-hexahydro-1aH-cyclopropa[a]naphthalene
SMILES: CC1=C2[C@H]3[C@@H](CC[C@]2(C)CCC1)C3(C)C
SELFIES: [C][C][=C][C@H1][C@@H1][Branch1][=C][C][C][C@][Ring1][=Branch1][Branch1][C][C][C][C][C][Ring1][O][C][Ring1][#Branch2][Branch1][C][C][C]
InChI: InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11,13H,5-9H2,1-4H3/t11-,13-,15+/m1/s1
Topological polar surface area: 0.0
XLogP: 4.4
The molecule is the tetracation of YoYo-1 dye. It has a role as a fluorochrome. It is a benzoxazolium ion, a quinolinium ion, a cyanine dye and an iminium ion.
IUPAC name: [7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium
SMILES: Cn1c(C=CC=C2C=CN(CCC(CCCC(CCN3C=CC(=CC=Cc4[o+]c5ccccc5n4C)c4ccccc43)=[N+](C)C)=[N+](C)C)c3ccccc32)[o+]c2ccccc21
SELFIES: [C][N][C][Branch2][#Branch1][C][C][=C][C][=C][C][=C][N][Branch2][Branch1][=N][C][C][C][Branch2][Branch1][C][C][C][C][C][Branch2][Ring2][=Branch1][C][C][N][C][=C][C][=Branch2][Ring1][C][=C][C][=C][C][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1][=N+1][Branch1][C][C][C][=N+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][S][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Branch1][N]
InChI: InChI=1S/C53H58N6O2/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3/q+4
Topological polar surface area: 38.7
XLogP: 9.1
The molecule is an L-glutamyl amino acid that is (2S,4S)-hypoglycin A in which the amino group has been acylated by the gamma-carboxy group of L-glutamic acid. It has a role as a phytotoxin and a plant metabolite. It is a member of cyclopropanes, an olefinic compound and a 5-L-glutamyl amino acid. It derives from a (2S,4S)-hypoglycin A.
IUPAC name: (2S)-2-amino-5-[[(1S)-1-carboxy-2-[(1S)-2-methylidenecyclopropyl]ethyl]amino]-5-oxopentanoic acid
SMILES: C=C1C[C@H]1C[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=O)O
SELFIES: [C][=C][C][C@H1][Ring1][Ring1][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-,9-/m0/s1
Topological polar surface area: 130.0
XLogP: -3.2
The molecule is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-octaprenyl group at position 6. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones.
IUPAC name: 2-hydroxy-3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-dione
SMILES: COC1=C(O)C(=O)C(C)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O
SELFIES: [C][O][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch2][Branch1][=Branch2][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][C][Ring2][Ring2][P][=O]
InChI: InChI=1S/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+
Topological polar surface area: 63.6
XLogP: 15.4
The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (2R)-trihomocitric acid; major species at pH 7.3. It is a conjugate base of a (2R)-trihomocitric acid.
IUPAC name: (2R)-2-hydroxyhexane-1,2,6-tricarboxylate
SMILES: O=C([O-])CCCC[C@@](O)(CC(=O)[O-])C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C@@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H14O7/c10-6(11)3-1-2-4-9(16,8(14)15)5-7(12)13/h16H,1-5H2,(H,10,11)(H,12,13)(H,14,15)/p-3/t9-/m1/s1
Topological polar surface area: 141.0
XLogP: 1.0
The molecule is a bioactive sphingoid which is the 1-deoxymethyl derivative of sphinganine. It is an amino alcohol and a sphingoid. It derives from a sphinganine. It is a conjugate base of a 1-deoxymethylsphinganine(1+).
IUPAC name: (2R)-1-aminoheptadecan-2-ol
SMILES: CCCCCCCCCCCCCCC[C@@H](O)CN
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][N]
InChI: InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h17,19H,2-16,18H2,1H3/t17-/m1/s1
Topological polar surface area: 46.2
XLogP: 6.4
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid. It is a conjugate acid of a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-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] (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-2,6,9,12,15,18,21-heptaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=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/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 389.0
XLogP: 1.5
The molecule is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a human metabolite. It is a conjugate acid of a 1-hexadecanoyl-sn--glycero-3-phospho-D-myo-inositol(1-).
IUPAC name: [(2R)-2-hydroxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18-,20?,21-,22+,23-,24-,25?/m1/s1
Topological polar surface area: 203.0
XLogP: 2.3
The molecule is an amino disaccharide consisting of 6-O-methyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.
IUPAC name: N-[(2R,3R,4R,5R,6R)-5-hydroxy-4-[(2S,3S,5S,6R)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2-methoxy-6-(methoxymethyl)oxan-3-yl]acetamide
SMILES: COC[C@H]1O[C@@H](OC)[C@H](N=C(C)O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2OC)[C@H]1O
SELFIES: [C][O][C][C@H1][O][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch2][Ring1][C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][Branch2][O][C][C@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C17H31NO9/c1-8-10(20)6-11(23-4)16(25-8)27-15-13(18-9(2)19)17(24-5)26-12(7-22-3)14(15)21/h8,10-17,20-21H,6-7H2,1-5H3,(H,18,19)/t8-,10+,11+,12-,13-,14+,15-,16+,17-/m1/s1
Topological polar surface area: 125.0
XLogP: -1.7
The molecule is a member of the class of quinolines that is quinoline which is substituted at positions 2 and 3 by methyl groups and at positions 4, 6, and 8 by acetoxy, tert-butyl, and fluorine, respectively. A fungicide developed mainly for the control of rice blast (Magnaporthe grisea), it has also been found to be effective against fungal diseases in soya beans and tomatoes. It has a role as an antifungal agrochemical. It is a member of quinolines, an organofluorine compound and an acetate ester.
IUPAC name: (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate
SMILES: CC(=O)Oc1c(C)c(C)nc2c(F)cc(C(C)(C)C)cc12
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][C][C][=N][C][=C][Branch1][C][F][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][P][Ring1][O]
InChI: InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3
Topological polar surface area: 39.2
XLogP: 4.5
The molecule is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E)-4,6-dimethyldec-2-enoyl group. TMC-1D is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is a cyclic ketone, an enol, a polyene antibiotic, a secondary alcohol, a tertiary alcohol, an enone, an enamide and a secondary carboxamide.
IUPAC name: (E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-4,6-dimethyldec-2-enamide
SMILES: CCCCC(C)CC(C)/C=C/C(O)=NC1=C[C@@](O)(/C=C/C=C/C=C/C(O)=NC2=C(O)CCC2=O)[C@H](O)CC1=O
SELFIES: [C][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][/C][=C][/C][Branch1][C][O][=N][C][=C][C@@][Branch1][C][O][Branch2][Ring1][#Branch1][/C][=C][/C][=C][/C][=C][/C][Branch1][C][O][=N][C][=C][Branch1][C][O][C][C][C][Ring1][=Branch1][=O][C@H1][Branch1][C][O][C][C][Ring2][Ring1][Branch2][=O]
InChI: InChI=1S/C30H40N2O7/c1-4-5-10-20(2)17-21(3)12-15-28(38)31-22-19-30(39,26(36)18-25(22)35)16-9-7-6-8-11-27(37)32-29-23(33)13-14-24(29)34/h6-9,11-12,15-16,19-21,26,33,36,39H,4-5,10,13-14,17-18H2,1-3H3,(H,31,38)(H,32,37)/b7-6+,11-8+,15-12+,16-9+/t20?,21?,26-,30+/m1/s1
Topological polar surface area: 153.0
XLogP: 3.3