introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 2' and 6' and a lavandulyl group at position 8. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It derives from a (2S)-flavanone.
IUPAC name: (2S)-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
SMILES: C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1c(O)cccc1O)CC2=O
SELFIES: [C][=C][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][=N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][=C][=O]
InChI: InChI=1S/C25H28O6/c1-13(2)8-9-15(14(3)4)10-16-19(28)11-20(29)24-21(30)12-22(31-25(16)24)23-17(26)6-5-7-18(23)27/h5-8,11,15,22,26-29H,3,9-10,12H2,1-2,4H3/t15-,22+/m1/s1
Topological polar surface area: 107.0
XLogP: 5.8
The molecule is a non-proteinogenic alpha-amino acid that is methionine in which the S-methyl group is replaced by an S-ethyl group. It is an organic sulfide and a non-proteinogenic alpha-amino acid.
IUPAC name: 2-amino-4-ethylsulfanylbutanoic acid
SMILES: CCSCCC(N)C(=O)O
SELFIES: [C][C][S][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
Topological polar surface area: 88.6
XLogP: -1.5
The molecule is an organic cation that is the conjugate base of (S)-norcoclaurine: major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-norcoclaurine.
IUPAC name: (1S)-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol
SMILES: Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C@@H1][NH2+1][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][N][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1
Topological polar surface area: 77.3
XLogP: 2.2
The molecule is a cinnamate ester that is the methyl ester of 2,5-dihydroxycinnamic acid. It has a role as a human urinary metabolite. It is a cinnamate ester, a member of hydroquinones and a methyl ester.
IUPAC name: methyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
SMILES: COC(=O)/C=C/c1cc(O)ccc1O
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h2-6,11-12H,1H3/b5-2+
Topological polar surface area: 66.8
XLogP: 1.5
The molecule is a racemate comprising equimolar amounts of (R)-(+)- and (S)-(-)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid. While only the (S)-(-) enantiomer is a COX1 and COX2 inhibitor, the (R)-(+) enantiomer exhibits potent analgesic activity. A non-steroidal anti-inflammatory drug, ketorolac is mainly used (generally as the tromethamine salt) for its potent analgesic properties in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It was withdrawn from the market in many countries in 1993 following association with haemorrhage and renal failure. It has a role as a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It contains a (R)-ketorolac and a (S)-ketorolac. It is a conjugate acid of a ketorolac(1-).
IUPAC name: 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
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]
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)
Topological polar surface area: 59.3
XLogP: 1.9
The molecule is a dicarboxylic acid monoamide of succinic acid. It has a role as a metabolite. It derives from a succinic acid. It is a conjugate acid of a succinamate.
IUPAC name: 4-amino-4-oxobutanoic acid
SMILES: N=C(O)CCC(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO3/c5-3(6)1-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)
Topological polar surface area: 80.4
XLogP: -1.2
The molecule is a member of coumarins. It derives from a coumarin. It is a conjugate acid of a 6,8-difluoro-4-methylumbelliferyl phosphate (2-).
IUPAC name: (6,8-difluoro-4-methyl-2-oxochromen-7-yl) dihydrogen phosphate
SMILES: Cc1cc(=O)oc2c(F)c(OP(=O)(O)O)c(F)cc12
SELFIES: [C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][F][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Ring1][=N]
InChI: InChI=1S/C10H7F2O6P/c1-4-2-7(13)17-9-5(4)3-6(11)10(8(9)12)18-19(14,15)16/h2-3H,1H3,(H2,14,15,16)
Topological polar surface area: 93.1
XLogP: 0.4
The molecule is a pyrimidone that is cytosine bearing an N(4)-acetyl substituent. It is a pyrimidone, a nucleobase analogue and a member of acetamides. It derives from a cytosine.
IUPAC name: N-(2-oxo-1H-pyrimidin-6-yl)acetamide
SMILES: CC(O)=Nc1ccnc(O)n1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=N][C][Branch1][C][O][=N][Ring1][#Branch1]
InChI: InChI=1S/C6H7N3O2/c1-4(10)8-5-2-3-7-6(11)9-5/h2-3H,1H3,(H2,7,8,9,10,11)
Topological polar surface area: 70.6
XLogP: -2.4
The molecule is a three-membered deoxy oligosaccharide which has a 2-acetamido-2,3-dideoxy-D-ribo-hexose unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a deoxy oligosaccharide derivative and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1C[C@H](O[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](CO)OC1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C][C@H1][Branch2][Ring2][#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][Branch1][Ring1][C][O][O][C][Ring2][Ring1][#C][O]
InChI: InChI=1S/C20H35NO15/c1-6(25)21-7-2-8(9(3-22)32-18(7)31)33-20-16(30)17(13(27)11(5-24)35-20)36-19-15(29)14(28)12(26)10(4-23)34-19/h7-20,22-24,26-31H,2-5H2,1H3,(H,21,25)/t7-,8+,9-,10-,11-,12+,13+,14+,15-,16-,17+,18?,19-,20-/m1/s1
Topological polar surface area: 257.0
XLogP: -5.4
The molecule is a member of the class of imidazolidines that is (4S)-1-methyl-2-oxoimidazolidine-4-carboxylic acid in which the hydrogen of the imidazolidine nitrogen has been substituted by (1S)-1-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}ethyl group. It is the prodrug for imidaprilat, an ACE inhibitor used for the treatment of chronic heart failure. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It is a dipeptide, a member of imidazolidines, a dicarboxylic acid monoester, a secondary amino compound, an ethyl ester and a N-acylurea.
IUPAC name: (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
SELFIES: [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1
Topological polar surface area: 116.0
XLogP: -0.7
The molecule is a glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a disaccharide derivative, a glycoside and a methyl ester.
IUPAC name: methyl 6-[(2S,3S,4S,5R,6R)-5-formamido-4-[(2R,3S,4S,5S,6R)-5-formamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhexanoate
SMILES: COC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](N=CO)[C@H](O[C@H]2O[C@H](C)[C@@H](N=CO)[C@H](O)[C@@H]2OC)[C@@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][C][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch2][Ring1][#Branch1][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O][C][C@@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C22H38N2O11/c1-12-15(23-10-25)17(28)20(31-4)22(34-12)35-19-16(24-11-26)13(2)33-21(18(19)29)32-9-7-5-6-8-14(27)30-3/h10-13,15-22,28-29H,5-9H2,1-4H3,(H,23,25)(H,24,26)/t12-,13-,15-,16-,17+,18+,19+,20+,21+,22-/m1/s1
Topological polar surface area: 171.0
XLogP: -1.2
The molecule is a polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).
IUPAC name: [(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate
SMILES: CC(C)=CCC/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\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[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]2N=C(C)O)[C@H]1N=C(C)O
SELFIES: [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][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][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][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][Ring1][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1
Topological polar surface area: 369.0
XLogP: 12.6
The molecule is a glutamyl-L-amino acid that is the N-(L-alpha-glutamyl) derivative of L-leucine. It has a role as a human urinary metabolite.
IUPAC name: (4S)-4-amino-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
SMILES: CC(C)[C@H](N=C(O)[C@@H](N)CCC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1
Topological polar surface area: 130.0
XLogP: -3.9
The molecule is a catechol that is 5-methylbenzene-1,2-diol bearing a 3-hydroxy-5-methylphenoxy substituent at position 3. It has a role as a metabolite, an antimalarial, an anti-HSV-1 agent, an antimycobacterial drug and an antineoplastic agent. It is a member of catechols and an aromatic ether. It derives from a diphenyl ether.
IUPAC name: 3-(3-hydroxy-5-methylphenoxy)-5-methylbenzene-1,2-diol
SMILES: Cc1cc(O)cc(Oc2cc(C)cc(O)c2O)c1
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][Branch1][P][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][=C][Ring1][P]
InChI: InChI=1S/C14H14O4/c1-8-3-10(15)7-11(4-8)18-13-6-9(2)5-12(16)14(13)17/h3-7,15-17H,1-2H3
Topological polar surface area: 69.9
XLogP: 3.1
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a geranyl group at position 8, hydroxy groups at positions 1, 3, 5 and 7 and an isoprenyl group at position 2. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones and a polyphenol.
IUPAC name: 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][O][C][=C][C][Branch1][C][O][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][=N][C][=Branch1][C][=O][C][Ring2][Ring1][Branch2][=Ring2][Ring1][C]
InChI: InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-18-20(29)13-22(31)28-24(18)27(33)25-23(34-28)14-21(30)19(26(25)32)11-9-16(3)4/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+
Topological polar surface area: 107.0
XLogP: 7.8
The molecule is a monocarboxylic acid anion that is the conjugate base of 3-dehydroshikimic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a shikimate. It is a conjugate base of a 3-dehydroshikimic acid.
IUPAC name: (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate
SMILES: O=C([O-])C1=CC(=O)[C@@H](O)[C@H](O)C1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][=Branch2]
InChI: InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1
Topological polar surface area: 97.7
XLogP: -0.7
The molecule is a benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and a hydroxy group at positions 1, 4 and 5, respectively. It is the active metabolite of the proherbicide, tolpyralate. It has a role as a metabolite and a herbicide. It is a sulfone, a member of toluenes, a benzoylpyrazole, an aromatic ketone, an aromatic ether, a pyrazole pesticide and an aromatic alcohol.
IUPAC name: 2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILES: CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)c1=O
SELFIES: [C][C][N][NH1][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][=Branch1][O][C][C][O][C][=C][Ring1][#C][C][C][Ring2][Ring1][#Branch1][=O]
InChI: InChI=1S/C17H22N2O6S/c1-5-19-17(21)13(10-18-19)15(20)12-6-7-14(26(4,22)23)16(11(12)2)25-9-8-24-3/h6-7,10,18H,5,8-9H2,1-4H3
Topological polar surface area: 110.0
XLogP: 1.3
The molecule is a triacylglycerol 46:0 in which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, octadecanoyl and dodecanoyl respectively.
IUPAC name: [(2S)-1-dodecanoyloxy-3-hexadecanoyloxypropan-2-yl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C49H94O6/c1-4-7-10-13-16-19-21-23-24-26-28-31-34-37-40-43-49(52)55-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-27-25-22-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m0/s1
Topological polar surface area: 78.9
XLogP: 20.9
The molecule is an optically active glycerol 1-phosphate having (S)-configuration. It has a role as an archaeal metabolite. It is a member of sn-glycerol 1-phosphates and a glycerol 1-phosphate. It is a conjugate acid of a sn-glycerol 1-phosphate(2-). It is an enantiomer of a sn-glycerol 3-phosphate.
IUPAC name: [(2S)-2,3-dihydroxypropyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@@H](O)CO
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1
Topological polar surface area: 107.0
XLogP: -2.9
The molecule is a docosanoid that is protectin D1 in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. An intermediate of specialised proresolving mediators It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a docosanoid, an omega-hydroxy fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a protectin D1. It is a conjugate acid of a 22-hydroxyprotectin D1(1-).
IUPAC name: (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-10,17,22-trihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
SMILES: O=C(O)CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\CCO
SELFIES: [O][=C][Branch1][C][O][C][C][/C][=C][\C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C@@H1][Branch1][C][O][C][/C][=C][\C][C][O]
InChI: InChI=1S/C22H32O5/c23-19-13-7-11-17-21(25)16-10-6-5-9-15-20(24)14-8-3-1-2-4-12-18-22(26)27/h2-11,15-16,20-21,23-25H,1,12-14,17-19H2,(H,26,27)/b4-2-,6-5+,8-3-,11-7-,15-9+,16-10-/t20-,21-/m1/s1
Topological polar surface area: 98.0
XLogP: 2.7
The molecule is a carbon oxoacid that consists of 1,2-diketocyclobut-3-ene bearing two enolic hydroxy substituents at positions 3 and 4. It has a role as a metabolite. It is a carbon oxoacid and an alicyclic ketone. It is a conjugate acid of a hydrogensquarate.
IUPAC name: 3,4-dihydroxycyclobut-3-ene-1,2-dione
SMILES: O=c1c(O)c(O)c1=O
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H
Topological polar surface area: 74.6
XLogP: -0.7
The molecule is a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2-C-methyl-D-erythritol 4-phosphate(2-).
IUPAC name: [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate
SMILES: C[C@](O)(CO)[C@H](O)COP(=O)(O)O
SELFIES: [C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1
Topological polar surface area: 127.0
XLogP: -3.3
The molecule is a cyanine dye that is 1-phenylquinoline which is substituted at position 2 by a bis[3-(dimethylamino)propyl]amino group and at position 4 by a (3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene group. The counter ion is not stated. A fluorochrome that selectively binds double-stranded DNA and has characteristics similar to that of SYBR-Green I. It has a role as a fluorescent dye. It is a tertiary amine, a member of quinolines, a member of benzothiazoles and a cyanine dye.
IUPAC name: N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine
SMILES: CN(C)CCC[N+](CCCN(C)C)=c1cc(C=C2Sc3ccccc3N2C)c2ccccc2n1-c1ccccc1
SELFIES: [C][N][Branch1][C][C][C][C][C][N+1][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][S][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C34H42N5S/c1-35(2)21-13-23-38(24-14-22-36(3)4)33-25-27(26-34-37(5)31-19-11-12-20-32(31)40-34)29-17-9-10-18-30(29)39(33)28-15-7-6-8-16-28/h6-12,15-20,25-26H,13-14,21-24H2,1-5H3/q+1
Topological polar surface area: 42.1
XLogP: 7.7
The molecule is a 4,4'-diapophytoene in which the double bond at position 15 has Z- (cis-) geometry, while those at positions 9, 13, 9' and 13' have E- (trans-) geometry.
IUPAC name: (6E,10E,12Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,12,14,18,22-heptaene
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CCC=C(C)C
SELFIES: [C][C][Branch1][C][C][=C][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][=C][Branch1][C][C][C]
InChI: InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9-,27-17+,28-18+,29-23+,30-24+
Topological polar surface area: 0.0
XLogP: 11.6
The molecule is a long-chain omega-6 fatty acid that is docosanoic acid having three double bonds located at positions 10, 13 and 16 (the (10Z,13Z,16Z-geoisomer). It is a docosatrienoic acid and an omega-6 fatty acid. It is a conjugate acid of a (10Z,13Z,16Z)-docosatrienoate.
IUPAC name: (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
SMILES: CCCCC/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][=Branch1][C][=O][O]
InChI: InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13H,2-5,8,11,14-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-
Topological polar surface area: 37.3
XLogP: 8.3
The molecule is a one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161℃). It has a role as a fossil fuel, a member of greenhouse gas and a bacterial metabolite. It is a mononuclear parent hydride, a one-carbon compound, a gas molecular entity and an alkane. It is a conjugate acid of a methanide.
IUPAC name: methane
SMILES: C
SELFIES: [C]
InChI: InChI=1S/CH4/h1H4
Topological polar surface area: 0.0
XLogP: 0.6
The molecule is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylic acid. It is an inhibitor of hypoxia inducible factor prolyl hydroxylase (HIF-PH). It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor and an EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor. It is a member of isoquinolines, an aromatic ether and a N-acylglycine.
IUPAC name: 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
SMILES: Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
SELFIES: [C][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][=C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][Ring1][=N]
InChI: InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
Topological polar surface area: 109.0
XLogP: 3.4
The molecule is a member of the class of azetidines that is propylazetidine substituted by a 3-pyridyl group position 2 and a 4-toluenesulfonamido group at position 3. It is a member of azetidines, a member of pyridines and a sulfonamide.
IUPAC name: N-[3-(azetidin-1-yl)-2-pyridin-3-ylpropyl]-4-methylbenzenesulfonamide
SMILES: Cc1ccc(S(=O)(=O)NCC(CN2CCC2)c2cccnc2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H23N3O2S/c1-15-5-7-18(8-6-15)24(22,23)20-13-17(14-21-10-3-11-21)16-4-2-9-19-12-16/h2,4-9,12,17,20H,3,10-11,13-14H2,1H3
Topological polar surface area: 70.7
XLogP: 2.1