introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tripeptide composed of L-leucine, L-proline and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-proline and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H29N3O5/c1-12(2)10-15(21)19(26)23-9-3-4-17(23)18(25)22-16(20(27)28)11-13-5-7-14(24)8-6-13/h5-8,12,15-17,24H,3-4,9-11,21H2,1-2H3,(H,22,25)(H,27,28)/t15-,16-,17-/m0/s1
Topological polar surface area: 133.0
XLogP: -1.6
The molecule is a hydroperoxy fatty acid that is (11Z,13E)-icosadienoic acid in which the pro-S hydrogen at position 15 has been replaced by a hydroperoxy group. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It is a conjugate acid of a (15S)-hydroperoxy-(11Z,13E)-icosadienoate.
IUPAC name: (11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoic acid
SMILES: CCCCC[C@@H](/C=C/C=C\CCCCCCCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][Ring1][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22)/b11-9-,17-14+/t19-/m0/s1
Topological polar surface area: 66.8
XLogP: 6.5
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
IUPAC name: 1,3,7-trihydroxyxanthen-9-one
SMILES: O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][P][Ring1][Branch2]
InChI: InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H
Topological polar surface area: 87.0
XLogP: 2.4
The molecule is a monomethoxyflavone that is quercetin in which the hydroxy group at position 5 is replaced by a methoxy group. It has a role as a plant metabolite. It is a 7-hydroxyflavonol, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxychromen-4-one
SMILES: COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1][=Ring1][S]
InChI: InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3
Topological polar surface area: 116.0
XLogP: 1.3
The molecule is an alpha-amino acid having a 2-chloro-2-propenyl group at the alpha-position and L-configuration. It is an organochlorine compound and a non-proteinogenic L-alpha-amino acid. It derives from a pent-4-enoic acid. It is a conjugate base of a L-2-amino-4-chloropent-4-enoate. It is a tautomer of a L-2-amino-4-chloropent-4-enoic acid zwitterion.
IUPAC name: (2S)-2-amino-4-chloropent-4-enoic acid
SMILES: C=C(Cl)C[C@H](N)C(=O)O
SELFIES: [C][=C][Branch1][C][Cl][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1
Topological polar surface area: 63.3
XLogP: -1.8
The molecule is an iminium salt composed of 4-{(4-anilinonaphthalen-1-yl)[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It has a role as a histological dye and a fluorochrome. It is an organic chloride salt and an iminium salt. It contains a night blue(1+).
IUPAC name: [4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium;chloride
SMILES: CCN(CC)c1ccc(C(=C2C=CC(=Nc3ccccc3)c3ccccc32)c2ccc(N(CC)CC)cc2)cc1.Cl
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring2][#C][C][=Branch2][Ring1][#Branch2][=C][C][=C][C][=Branch1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][C][=C][C][=C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring2][Ring1].[Cl]
InChI: InChI=1S/C37H39N3.ClH/c1-5-39(6-2)31-22-18-28(19-23-31)37(29-20-24-32(25-21-29)40(7-3)8-4)35-26-27-36(34-17-13-12-16-33(34)35)38-30-14-10-9-11-15-30;/h9-27H,5-8H2,1-4H3;1H
Topological polar surface area: 20.4
The molecule is an octanoate ester obtained by the formal condensation of octanoic acid with hexan-1-ol. It has a role as a plant metabolite. It derives from a hexan-1-ol.
IUPAC name: hexyl octanoate
SMILES: CCCCCCCC(=O)OCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C]
InChI: InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
Topological polar surface area: 26.3
XLogP: 5.3
The molecule is an ergoline alkaloid obtained by selective methylation of the N-6 position of ergoline. It derives from a hydride of an ergoline.
IUPAC name: (6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILES: CN1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
SELFIES: [C][N][C][C][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring1][S]
InChI: InChI=1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/t11-,14-/m1/s1
Topological polar surface area: 19.0
XLogP: 2.7
The molecule is a sesquiterpenoid with a quinone and taurine functionality. It is isolated from the sponge Dysidea avara, and exhibits inhibitory activity against tyrosine kinase. It has a role as a metabolite and a tyrosine kinase inhibitor. It is an amino sulfonic acid, a sesquiterpenoid, a member of 1,4-benzoquinones and a member of octahydronaphthalenes. It derives from a taurine.
IUPAC name: 2-[[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]ethanesulfonic acid
SMILES: CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(NCCS(=O)(=O)O)=CC3=O)[C@@H](C)CC[C@]12C
SELFIES: [C][C][=C][C][C][C@H1][C@][Branch1][C][C][Branch2][Ring1][O][C][C][=C][C][=Branch1][C][=O][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring1][=C][=O][C@@H1][Branch1][C][C][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][Branch2][C]
InChI: InChI=1S/C23H33NO5S/c1-15-6-5-7-21-22(15,3)9-8-16(2)23(21,4)14-17-12-20(26)18(13-19(17)25)24-10-11-30(27,28)29/h6,12-13,16,21,24H,5,7-11,14H2,1-4H3,(H,27,28,29)/t16-,21+,22+,23+/m0/s1
Topological polar surface area: 109.0
XLogP: 4.4
The molecule is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.
IUPAC name: N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][O][C@H1][O][C@H1][Branch1][Ring1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20+,21-,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.9
The molecule is a steroid ester that is pregn-4-en-21-yl acetate substituted by oxo groups at positions 3 and 20, hydroxy groups at positions 11 and 17 and a fluoro group at position 6. It is a fluorinated steroid, a steroid ester, an acetate ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
IUPAC name: [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C23H31FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,27,29H,4-7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1
Topological polar surface area: 101.0
XLogP: 1.9
The molecule is a substituted aniline that is 3-aminophenol in which the hydrogens of the amino group are replaced by 4-methylphenyl and 4,5-dihydro-1H-imidazol-2-ylmethyl groups respectively. An alpha-adrenergic antagonist, it is used for the treatment of hypertension. It has a role as an alpha-adrenergic antagonist and a vasodilator agent. It is a member of imidazoles, a member of phenols, a tertiary amino compound and a substituted aniline.
IUPAC name: 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol
SMILES: Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
Topological polar surface area: 47.9
XLogP: 2.6
The molecule is a UDP-amino sugar having alpha-D-kanosamine as the amino sugar component. It derives from an alpha-D-kanosamine. It is a conjugate acid of an UDP-alpha-D-kanosamine(1-).
IUPAC name: [(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: N[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O
SELFIES: [N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1
Topological polar surface area: 297.0
XLogP: -8.9
The molecule is a triterpenoid obtained by methylation at position 3 of botryococcene with concomitant double bond migration from position 2 to position 1. It has a role as a metabolite. It derives from a C30 botryococcene.
IUPAC name: (6E,10S,11E,13R,16E)-10-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene
SMILES: C=C[C@@](C)(/C=C/[C@H](C)CC/C=C(\C)CCC=C(C)C)CC/C=C(\C)CCC(C)C(=C)C
SELFIES: [C][=C][C@@][Branch1][C][C][Branch2][Ring1][=Branch1][/C][=C][/C@H1][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][Branch1][C][C][C][=Branch1][C][=C][C]
InChI: InChI=1S/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+/t29-,30?,31-/m1/s1
Topological polar surface area: 0.0
XLogP: 12.3
The molecule is a 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine(1-).
IUPAC name: [(2R)-2-hydroxy-3-[(Z)-octadec-1-enoxy]propyl] 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl hydrogen phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=NCCOP(=O)(O)OC[C@H](O)CO/C=C\CCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)44-37-39-50-52(47,48)51-41-42(45)40-49-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,38,42,45H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36-37,39-41H2,1-2H3,(H,44,46)(H,47,48)/b13-11-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1
Topological polar surface area: 114.0
XLogP: 13.0
The molecule is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and 2-acetamido-2-deoxy-D-galactopyranoyl residues joined in sequence by (1->3) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4N=C(C)O)[C@@H]3N=C(C)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][Ring1][C][O][O][C@@H1][Branch2][Branch1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring2][=Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][P][O]
InChI: InChI=1S/C30H51N3O21/c1-8(38)31-15-22(45)18(41)11(4-34)49-28(15)54-26-21(44)14(7-37)51-30(23(26)46)53-25-17(33-10(3)40)29(50-13(6-36)20(25)43)52-24-16(32-9(2)39)27(47)48-12(5-35)19(24)42/h11-30,34-37,41-47H,4-7H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)/t11-,12-,13-,14-,15-,16-,17-,18+,19+,20-,21+,22-,23-,24-,25-,26+,27?,28-,29+,30+/m1/s1
Topological polar surface area: 374.0
XLogP: -7.4
The molecule is a straight-chain saturated fatty acid anion that is the conjugate base of pentacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a pentacosanoic acid.
IUPAC name: pentacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=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][=Branch1][C][=O][O-1]
InChI: InChI=1S/C25H50O2/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/h2-24H2,1H3,(H,26,27)/p-1
Topological polar surface area: 40.1
XLogP: 11.9
The molecule is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carboxy and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'gallocyanin'. It has a role as a fluorochrome and a histological dye.
IUPAC name: 7-(dimethylamino)-4-hydroxy-3-oxophenoxazin-10-ium-1-carboxylic acid
SMILES: CN(C)c1ccc2[nH+]c3c(C(=O)O)cc(=O)c(O)c-3oc2c1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][NH1+1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H12N2O5/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19/h3-6,19H,1-2H3,(H,20,21)/p+1
Topological polar surface area: 101.0
XLogP: 1.2
The molecule is a N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone. It has a role as a drug metabolite, a serotonergic agonist, an environmental contaminant and a xenobiotic. It is a N-arylpiperazine and a member of monochlorobenzenes.
IUPAC name: 1-(3-chlorophenyl)piperazine
SMILES: Clc1cccc(N2CCNCC2)c1
SELFIES: [Cl][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][N]
InChI: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
Topological polar surface area: 15.3
XLogP: 1.7
The molecule is a tripeptide consisting of AcTyrGlyGlyNHNHBoc with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tripeptide, a carbohydrazide, a monoazo compound and an organoarsenic compound.
IUPAC name: [4-[[5-[(2S)-2-acetamido-3-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2-hydroxyphenyl]diazenyl]phenyl]arsonic acid
SMILES: CC(O)=N[C@@H](Cc1ccc(O)c(N=Nc2ccc([As](=O)(O)O)cc2)c1)C(O)=NCC(O)=NCC(O)=NN=C(O)OC(C)(C)C
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C26H34AsN7O10/c1-15(35)30-20(24(39)29-13-22(37)28-14-23(38)33-34-25(40)44-26(2,3)4)12-16-5-10-21(36)19(11-16)32-31-18-8-6-17(7-9-18)27(41,42)43/h5-11,20,36H,12-14H2,1-4H3,(H,28,37)(H,29,39)(H,30,35)(H,33,38)(H,34,40)(H2,41,42,43)/t20-/m0/s1
Topological polar surface area: 257.0
The molecule is a hydroperoxy fatty acid that is (14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate.
IUPAC name: (5Z,8Z,10E,12S)-12-hydroperoxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,10-trienoic acid
SMILES: CCCCC[C@@H]1O[C@@H]1C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO
SELFIES: [C][C][C][C][C][C@@H1][O][C@@H1][Ring1][Ring1][C][C@@H1][Branch1][S][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/b7-5-,8-6-,13-11+/t17-,18+,19-/m1/s1
Topological polar surface area: 79.3
XLogP: 4.3
The molecule is a member of the class of lipid As that is lipid IIA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IIA. It is a conjugate acid of a lipid IIB(2-).
IUPAC name: [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(O)=N[C@H]1[C@@H](OP(=O)(O)O[C@H]2OC[C@H](N)[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][=Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][O][C@H1][Branch2][=Branch1][Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Ring2][Ring1][=C][N][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C89H169N3O27P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-76(99)112-70(58-53-48-43-38-30-25-20-15-10-5)63-75(98)92-79-85(115-77(100)61-68(95)56-51-46-41-36-28-23-18-13-8-3)82(103)73(114-88(79)118-121(108,109)119-89-83(104)81(102)71(90)65-110-89)66-111-87-80(91-74(97)60-67(94)55-50-45-40-35-27-22-17-12-7-2)86(84(72(64-93)113-87)117-120(105,106)107)116-78(101)62-69(96)57-52-47-42-37-29-24-19-14-9-4/h67-73,79-89,93-96,102-104H,6-66,90H2,1-5H3,(H,91,97)(H,92,98)(H,108,109)(H2,105,106,107)/t67-,68-,69-,70-,71+,72-,73-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-/m1/s1
Topological polar surface area: 464.0
XLogP: 17.7
The molecule is a biphenylyltetrazole that is losartan with the hydroxymethyl group at position 5 on the imidazole ring replaced with a carboxylic acid. It has a role as a metabolite. It is a biphenylyltetrazole, a member of imidazoles and an organochlorine compound. It derives from a losartan.
IUPAC name: 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILES: CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
SELFIES: [C][C][C][C][C][=N][C][Branch1][C][Cl][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][P]
InChI: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
Topological polar surface area: 110.0
XLogP: 5.0
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups specified at position 1 and 2 are palmitoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
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][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][N]
InChI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,41H,3-10,12,14-16,19,22-23,25,27-40,44H2,1-2H3,(H,47,48)/b13-11-,18-17-,21-20-,26-24-/t41-/m1/s1
Topological polar surface area: 134.0
XLogP: 10.5