introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a retinoid anion that is the conjugate base of all-trans-4-oxo-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion, an oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4-oxo-18-hydroxyretinoic acid.
IUPAC name: (2E,4E,6E,8E)-9-[2-(hydroxymethyl)-6,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILES: CC(/C=C/C1=C(CO)C(=O)CCC1(C)C)=C\C=C\C(C)=C\C(=O)[O-]
SELFIES: [C][C][Branch2][Ring1][=Branch1][/C][=C][/C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][C][C][C][Ring1][=Branch2][Branch1][C][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H26O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(13-21)18(22)10-11-20(17,3)4/h5-9,12,21H,10-11,13H2,1-4H3,(H,23,24)/p-1/b7-5+,9-8+,14-6+,15-12+
Topological polar surface area: 77.4
XLogP: 4.8
The molecule is a dihydropyridine, a methyl ester and a C-nitro compound. It has a role as a calcium channel blocker, a vasodilator agent, a tocolytic agent and a human metabolite.
IUPAC name: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
Topological polar surface area: 110.0
XLogP: 2.2
The molecule is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-12-hydroxy-7-isojasmonic acid with the amino group of L-isoleucine. It has a role as a Brassica napus metabolite. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide, a homoallylic alcohol and a primary alcohol. It derives from a tuberonic acid. It is a conjugate acid of a N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate.
IUPAC name: (2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid
SMILES: CC[C@H](C)[C@H](N=C(O)C[C@H]1CCC(=O)[C@H]1C/C=C\CCO)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][N][=C][Branch1][C][O][C][C@H1][C][C][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][C][/C][=C][\C][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H29NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/b5-4-/t12-,13+,14-,17-/m0/s1
Topological polar surface area: 104.0
XLogP: 1.4
The molecule is a cardenolide glycoside that is sarmentologenin glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl moiety. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has a role as a metabolite. It is a steroid lactone, a cardenolide glycoside and a hydroxy steroid. It derives from a sarmentologenin.
IUPAC name: 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C@H1][O][C@@H1][Branch2][Branch1][#Branch2][O][C@H1][C][C][C@][Branch1][Ring1][C][O][C@H1][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][N][Branch1][C][O][C@@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][Ring2][Ring1][=N][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=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]
InChI: InChI=1S/C35H54O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,15,17-21,23-31,36-38,40-46H,3-8,10-14H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+/m1/s1
Topological polar surface area: 266.0
XLogP: -2.3
The molecule is a beta-amino acid and a 3-aminoisobutyric acid. It has a role as a human metabolite. It is a conjugate acid of a (S)-3-aminoisobutyrate. It is an enantiomer of a (R)-3-aminoisobutyric acid. It is a tautomer of a (S)-3-aminoisobutyric acid zwitterion.
IUPAC name: (2S)-3-amino-2-methylpropanoic acid
SMILES: C[C@@H](CN)C(=O)O
SELFIES: [C][C@@H1][Branch1][Ring1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Topological polar surface area: 63.3
XLogP: -2.9
The molecule is an azaphilone that is 7,8-dihydro-6H-isochromen-6-one substituted by a hydroxy group at position 7, a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 7 and a 5,7,9-trimethyl-2-oxoundeca-3,5-dien-1-yl group at position 8. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an azaphilone, an organic heterobicyclic compound, an enone and a tertiary alpha-hydroxy ketone.
IUPAC name: (7R,8S)-7-hydroxy-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methyl-8-[(3E,5E)-5,7,9-trimethyl-2-oxoundeca-3,5-dienyl]-8H-isochromen-6-one
SMILES: CCC(C)CC(C)/C=C(C)/C=C/C(=O)C[C@H]1C2=COC([C@H]3C(=O)C[C@H](O)C[C@@H]3C)=CC2=CC(=O)[C@]1(C)O
SELFIES: [C][C][C][Branch1][C][C][C][C][Branch1][C][C][/C][=C][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][C][C@H1][C][=C][O][C][Branch1][S][C@H1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][Branch2][C][=C][C][Ring1][#C][=C][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring2][Branch1][C][C][O]
InChI: InChI=1S/C31H42O6/c1-7-18(2)10-20(4)11-19(3)8-9-23(32)15-26-25-17-37-28(13-22(25)14-29(35)31(26,6)36)30-21(5)12-24(33)16-27(30)34/h8-9,11,13-14,17-18,20-21,24,26,30,33,36H,7,10,12,15-16H2,1-6H3/b9-8+,19-11+/t18?,20?,21-,24+,26-,30+,31+/m0/s1
Topological polar surface area: 101.0
XLogP: 4.1
The molecule is a non-proteinogenic L-alpha-amino acid that is L-homoserine in which the hydroxy group at position 4 is substituted by an aminooxy group. It has been isolated from legumes and plays an essential role in lugume chemical defense against insects. It has a role as a plant metabolite, an antineoplastic agent, an antimetabolite and a phytogenic insecticide. It derives from a L-homoserine. It is a tautomer of a L-canaline zwitterion.
IUPAC name: (2S)-2-amino-4-aminooxybutanoic acid
SMILES: NOCC[C@H](N)C(=O)O
SELFIES: [N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
Topological polar surface area: 98.6
XLogP: -4.6
The molecule is a terpene ketone in which a (9E,13E)-geranylgernayl group is bonded to one of the alpha-methyls of acetone (it is a mixture of 5E- and 5Z-geoisomers in a 3:2 ratio). It has a role as an anti-ulcer drug, a cardioprotective agent, a hepatoprotective agent, a nephroprotective agent, a neuroprotective agent and a Hsp70 inducer. It is a methyl ketone and a terpene ketone. It contains a geranylgeranyl group.
IUPAC name: (5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one
SMILES: CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
SELFIES: [C][C][=Branch1][C][=O][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]
InChI: InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+
Topological polar surface area: 17.1
XLogP: 7.4
The molecule is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 3 and 5. It derives from a myo-inositol. It is a conjugate acid of a 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate(13-).
IUPAC name: [(1R,3S,4S,6S)-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
SMILES: O=P(O)(O)OC1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1?,2-,3-,4?,5-,6+/m0/s1
Topological polar surface area: 494.0
XLogP: -12.5
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-isopropyl-L-glutamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a N-isopropyl-L-glutamine.
IUPAC name: (2S)-2-azaniumyl-5-oxo-5-(propan-2-ylamino)pentanoate
SMILES: CC(C)N=C(O)CC[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][C][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
Topological polar surface area: 96.9
XLogP: -2.3
The molecule is the stable isotope of thallium with relative atomic mass 204.9744. The most abundant (70.476 atom percent) isotope of naturally occurring thallium.
IUPAC name: thallium-205
SMILES: [205Tl]
SELFIES: [205Tl]
InChI: InChI=1S/Tl/i1+1
Topological polar surface area: 0.0
The molecule is a fifteen-membered polypeptide consisting of Asp, Ser, Gly, Glu, Gly, Asp, Phe, Leu, Ala, Glu, Gly, Gly, Gly, Val and Arg residues joined in sequence. It is a conjugate acid of a DSGEGDFLAEGGGVR(3-).
IUPAC name: (4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[2-[[2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CC(=O)O)N=C(O)CN=C(O)[C@H](CCC(=O)O)N=C(O)CN=C(O)[C@H](CO)N=C(O)[C@@H](N)CC(=O)O)C(O)=N[C@@H](C)C(O)=N[C@@H](CCC(=O)O)C(O)=NCC(O)=NCC(O)=NCC(O)=N[C@H](C(O)=N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][#Branch1][Ring2][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C60H92N18O25/c1-28(2)18-36(55(98)70-30(5)50(93)73-34(14-16-46(87)88)53(96)67-23-41(81)65-22-40(80)66-24-44(84)78-49(29(3)4)58(101)74-35(59(102)103)12-9-17-64-60(62)63)75-56(99)37(19-31-10-7-6-8-11-31)76-57(100)38(21-48(91)92)72-43(83)26-68-52(95)33(13-15-45(85)86)71-42(82)25-69-54(97)39(27-79)77-51(94)32(61)20-47(89)90/h6-8,10-11,28-30,32-39,49,79H,9,12-27,61H2,1-5H3,(H,65,81)(H,66,80)(H,67,96)(H,68,95)(H,69,97)(H,70,98)(H,71,82)(H,72,83)(H,73,93)(H,74,101)(H,75,99)(H,76,100)(H,77,94)(H,78,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,102,103)(H4,62,63,64)/t30-,32-,33-,34-,35-,36-,37-,38-,39-,49-/m0/s1
Topological polar surface area: 705.0
XLogP: -9.7
The molecule is an alpha-amino-acid anion that is the conjugate base of alpha-aminobutyric acid. It has a role as a human metabolite. It is a conjugate base of an alpha-aminobutyric acid.
IUPAC name: 2-aminobutanoate
SMILES: CCC(N)C(=O)[O-]
SELFIES: [C][C][C][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1
Topological polar surface area: 66.2
XLogP: -1.9
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-oxobut-1-en-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a member of 2-pyranones and a methyl ketone.
IUPAC name: 4-methoxy-3-methyl-6-[(E)-3-oxobut-1-enyl]pyran-2-one
SMILES: COc1cc(/C=C/C(C)=O)oc(=O)c1C
SELFIES: [C][O][C][C][=C][Branch1][Branch2][/C][=C][/C][Branch1][C][C][=O][O][C][=Branch1][C][=O][C][=Ring1][N][C]
InChI: InChI=1S/C11H12O4/c1-7(12)4-5-9-6-10(14-3)8(2)11(13)15-9/h4-6H,1-3H3/b5-4+
Topological polar surface area: 52.6
XLogP: 1.0
The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyinosine 5'-monophosphate; major species at pH 7.3. It has a role as a human metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyinosine-5'-monophosphate.
IUPAC name: [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
SMILES: O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)C[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][O-1][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O]
InChI: InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1
Topological polar surface area: 161.0
XLogP: -3.0
The molecule is the N-methylglucamine salt of amidotrizoic acid. Both the sodium and the meglumine salts of amidotrizoic acid have been widely used as water-soluble radioopaque media in diagnostic radiography. The use of a mixture of the two salts is often preferred, as adverse effects can be reduced. It has a role as a radioopaque medium. It contains an amidotrizoic acid anion and a N-methylglucamine.
IUPAC name: 3,5-diacetamido-2,4,6-triiodobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
SMILES: CC(O)=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [C][C][Branch1][C][O][=N][C][=C][Branch1][C][I][C][Branch1][#Branch1][N][=C][Branch1][C][C][O][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#C][I].[C][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
Topological polar surface area: 216.0
The molecule is an alkene that is 2-methylhept-1-ene carrying a methyl group at position 4. It has a role as a human metabolite and an animal metabolite. It is an alkene and a volatile organic compound. It derives from a hydride of a heptane.
IUPAC name: 2,4-dimethylhept-1-ene
SMILES: C=C(C)CC(C)CCC
SELFIES: [C][=C][Branch1][C][C][C][C][Branch1][C][C][C][C][C]
InChI: InChI=1S/C9H18/c1-5-6-9(4)7-8(2)3/h9H,2,5-7H2,1,3-4H3
Topological polar surface area: 0.0
XLogP: 4.4
The molecule is a thymidine phosphate having a diphosphate group at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate and a thymidine phosphate. It is a conjugate acid of a dTDP(3-).
IUPAC name: [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Ring1][S][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][S][C][=Branch1][C][=O][N][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
Topological polar surface area: 192.0
XLogP: -3.9
The molecule is a flavonoid oxoanion that is a trianionic form of 3,3'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,3'-biflaviolin 2,2'-diolate.
IUPAC name: 2-(6,8-dihydroxy-1-oxido-3,4-dioxonaphthalen-2-yl)-6-hydroxy-3,4-dioxonaphthalene-1,8-diolate
SMILES: O=C1C(=O)c2cc([O-])cc([O-])c2C(O)=C1C1=C(O)c2c(O)cc([O-])cc2C(=O)C1=O
SELFIES: [O][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O-1][=C][Ring1][Branch2][C][Branch1][C][O][=C][Ring1][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=C][=O]
InChI: InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,27-28H/p-3
Topological polar surface area: 198.0
XLogP: 2.5
The molecule is a tetracyclic diterpenoid that is isolated from Tripterygium wilfordii and exhibits anti-inflammatory properties. It has a role as a plant metabolite. It is an epoxide, a gamma-lactone, a secondary alcohol and a tetracyclic diterpenoid.
IUPAC name: (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILES: CC(C)(O)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@][O][C@H1][Ring1][Ring1][C@@H1][O][C@][Ring1][Ring1][C@][Branch2][Ring1][O][O][C@H1][Ring1][Ring1][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@@][Ring1][=Branch1][Ring1][O][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H24O7/c1-16(2,23)19-12(26-19)13-20(27-13)17(3)5-4-8-9(7-24-14(8)21)10(17)6-11-18(20,25-11)15(19)22/h10-13,15,22-23H,4-7H2,1-3H3/t10-,11-,12-,13-,15-,17-,18+,19-,20+/m0/s1
Topological polar surface area: 104.0
XLogP: -0.6
The molecule is an icosanoid that is leukotriene E3 in which the terminal octyl group is replaced by a carboxymethyl group. It is a L-cysteine thioether, an icosanoid, a secondary alcohol and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E3.
IUPAC name: (3Z,5E,7E,9R,10S)-9-[(2R)-2-amino-2-carboxyethyl]sulfanyl-10-hydroxytetradeca-3,5,7-trienedioic acid
SMILES: N[C@@H](CS[C@H](/C=C/C=C/C=C\CC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=C][C][S][C@H1][Branch1][=N][/C][=C][/C][=C][/C][=C][\C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H25NO7S/c18-12(17(24)25)11-26-14(13(19)7-6-10-16(22)23)8-4-2-1-3-5-9-15(20)21/h1-5,8,12-14,19H,6-7,9-11,18H2,(H,20,21)(H,22,23)(H,24,25)/b2-1+,5-3-,8-4+/t12-,13-,14+/m0/s1
Topological polar surface area: 183.0
XLogP: -1.8
The molecule is an oxo monocarboxylic acid anion that is the a dianion resulting from the carboxy group and the beta-keto-enol group of 3-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid; major species at pH 7.3. It is a conjugate base of a (3R)-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid.
IUPAC name: (3R)-2,3,5-trimethyl-6-oxido-4-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-diene-1-carboxylate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]1(C)C(=O)C(C)=C([O-])C(C(=O)[O-])=C1C
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C@@][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=N][C]
InChI: InChI=1S/C25H36O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-25(7)20(6)21(24(28)29)22(26)19(5)23(25)27/h10,12,14,26H,8-9,11,13,15H2,1-7H3,(H,28,29)/p-2/b17-12+,18-14+/t25-/m1/s1
Topological polar surface area: 80.3
XLogP: 7.3
The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an organic cation and a xanthene dye.
IUPAC name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=C][C][Ring1][O][=O+1][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N]
InChI: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1
Topological polar surface area: 52.8
XLogP: 4.4
The molecule is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has a role as an antifungal agent and a plant metabolite. It is a member of cinnamaldehydes, a phenylpropanoid and a member of guaiacols. It derives from an (E)-cinnamaldehyde.
IUPAC name: (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
SMILES: COc1cc(/C=C/C=O)ccc1O
SELFIES: [C][O][C][=C][C][Branch1][Branch1][/C][=C][/C][=O][=C][C][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
Topological polar surface area: 46.5
XLogP: 1.5
The molecule is an L-tyrosyl ester that is L-tyrosine in which the hydrogen of the carboxy group has been replaced by an ethyl group. It is an ethyl ester and a L-tyrosyl ester.
IUPAC name: ethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILES: CCOC(=O)[C@@H](N)Cc1ccc(O)cc1
SELFIES: [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1
Topological polar surface area: 72.6
XLogP: 0.6
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an arachidonic acid.
IUPAC name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
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][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,39-40,43-44H,3-10,12,14-16,19,21,23-25,27,29-38H2,1-2H3,(H,47,48)/b13-11-,18-17-,22-20-,28-26-/t39-,40+/m0/s1
Topological polar surface area: 149.0
XLogP: 11.4