introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a lignan that is 3-methyloxolane substituted by a 4-hydroxy-3-methoxyphenyl group at position 5 and a (4-hydroxy-3,5-dimethoxyphenyl)methyl group at position 3. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene and a member of phenols.
IUPAC name: 4-[[(3R,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-methyloxolan-3-yl]methyl]-2,6-dimethoxyphenol
SMILES: COc1cc([C@@H]2OC[C@H](Cc3cc(OC)c(O)c(OC)c3)[C@H]2C)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][S][C@@H1][O][C][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][C@H1][Ring1][P][C][=C][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C21H26O6/c1-12-15(7-13-8-18(25-3)20(23)19(9-13)26-4)11-27-21(12)14-5-6-16(22)17(10-14)24-2/h5-6,8-10,12,15,21-23H,7,11H2,1-4H3/t12-,15+,21-/m1/s1
Topological polar surface area: 77.4
XLogP: 3.6
The molecule is an O-acylcarnitine having 3-hydroxyoctadecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
IUPAC name: 3-(3-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: CCCCCCCCCCCCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C25H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3
Topological polar surface area: 86.7
XLogP: 7.4
The molecule is an organofluorine insecticide and an organofluorine acaricide. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a 2-(4-hydroxyphenyl)-3-methylbutyric acid.
IUPAC name: [cyano-(3-phenoxyphenyl)methyl] (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate
SMILES: CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3/t23?,24-/m0/s1
Topological polar surface area: 68.6
XLogP: 6.2
The molecule is the simplest member of the class of ifosfamides that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by 2-chloroethyl groups on both the nitrogen atoms respectively. It is a nitrogen mustard alkylating agent used in the treatment of advanced breast cancer. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent, an environmental contaminant and a xenobiotic.
IUPAC name: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine
SMILES: O=P1(NCCCl)OCCCN1CCCl
SELFIES: [O][=P][Branch1][Branch1][N][C][C][Cl][O][C][C][C][N][Ring1][#Branch2][C][C][Cl]
InChI: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
Topological polar surface area: 41.6
XLogP: 0.9
The molecule is an alkanesulfonate that is obtained by removal of a proton from the sulfonic acid group of propane-2-sulfonic acid. It has a role as a xenobiotic. It is a conjugate base of a propane-2-sulphonic acid.
IUPAC name: propane-2-sulfonate
SMILES: CC(C)S(=O)(=O)[O-]
SELFIES: [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H8O3S/c1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5,6)/p-1
Topological polar surface area: 65.6
XLogP: -0.2
The molecule is a member of benzamides. It has a role as a fluorochrome. It derives from a dapoxyl (2-aminoethyl)sulfonamide.
IUPAC name: N-[2-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide
SMILES: CN(C)c1ccc(-c2cnc(-c3ccc(S(=O)(=O)NCCN=C(O)c4c(F)c(F)c(F)c(F)c4F)cc3)o2)cc1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Branch1][N][C][=C][N][=C][Branch2][Ring2][P][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][=C][Ring2][Ring1][#Branch2][O][Ring2][Ring1][#C][C][=C][Ring2][Ring2][Branch1]
InChI: InChI=1S/C26H21F5N4O4S/c1-35(2)16-7-3-14(4-8-16)18-13-33-26(39-18)15-5-9-17(10-6-15)40(37,38)34-12-11-32-25(36)19-20(27)22(29)24(31)23(30)21(19)28/h3-10,13,34H,11-12H2,1-2H3,(H,32,36)
Topological polar surface area: 113.0
XLogP: 4.2
The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of tetradecanoic acid. It has a role as a mouse metabolite. It derives from a tetradecanoic acid. It is a conjugate acid of a S-tetradecanoyl-4'-phosphopantetheine(2-).
IUPAC name: S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] tetradecanethioate
SMILES: CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)O
SELFIES: [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]
InChI: InChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/t23-/m0/s1
Topological polar surface area: 188.0
XLogP: 4.3
The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)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][=C][\C][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/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,32,34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1
Topological polar surface area: 117.0
XLogP: 11.6
The molecule is a polypeptide comprising the 12-amino acid sequence KATIGFEVQEE where the N-terminal lysyl (K) residue has an acetyl group at the Nalpha-position and a lipoyl group on the side-chain. A component of the inner lipoyl domain of the second enzyme of the pyruvate dehydrogenase complex (PDC-E2), to which antibodies are raised in the autoimmune disease primary biliary cirrhosis. It has a role as an epitope. It is a polypeptide, a N(alpha)-acetylpeptide and a lipopeptide.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCCN=C(O)CCCC[C@@H]1CCSS1)N=C(O)[C@H](CC(=O)O)N=C(C)O)[C@@H](C)O)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O)C(C)C
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch2][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][C][C][C][C][N][=C][Branch1][C][O][C][C][C][C][C@@H1][C][C][S][S][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][Ring1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C69H106N14O25S2/c1-8-36(4)57(82-68(106)58(38(6)84)83-59(97)37(5)73-60(98)42(76-65(103)48(33-55(95)96)74-39(7)85)19-14-15-30-71-50(87)20-13-12-18-41-29-31-109-110-41)66(104)72-34-51(88)75-47(32-40-16-10-9-11-17-40)64(102)78-45(23-27-53(91)92)63(101)81-56(35(2)3)67(105)79-43(21-25-49(70)86)61(99)77-44(22-26-52(89)90)62(100)80-46(69(107)108)24-28-54(93)94/h9-11,16-17,35-38,41-48,56-58,84H,8,12-15,18-34H2,1-7H3,(H2,70,86)(H,71,87)(H,72,104)(H,73,98)(H,74,85)(H,75,88)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)/t36-,37-,38+,41+,42-,43-,44-,45-,46-,47-,48-,56-,57-,58-/m0/s1
Topological polar surface area: 679.0
XLogP: -2.1
The molecule is the simplest member of the class of 7-hydroxyisoflavones that is isoflavone with a hydroxy substituent at position 7. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a metabolite. It is a conjugate acid of a 7-hydroxyisoflavone(1-).
IUPAC name: 7-hydroxy-3-phenylchromen-4-one
SMILES: O=c1c(-c2ccccc2)coc2cc(O)ccc12
SELFIES: [O][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1]
InChI: InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H
Topological polar surface area: 46.5
XLogP: 2.8
The molecule is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
IUPAC name: (4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-methylhexanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: CC(C)CC[C@H](N=C(O)CN)C(O)=N[C@@H](C)C(O)=NCC(O)=N[C@@H](Cc1cscn1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C][Branch1][C][C][C][C][C@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][N][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][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C68H111N19O28S/c1-32(2)10-12-40(79-47(91)24-71)62(107)78-33(3)58(103)73-25-50(94)82-43(22-35-30-116-31-77-35)65(110)84-38(13-11-36(23-70)114-68-57(102)56(101)55(100)45(29-88)115-68)60(105)75-27-48(92)80-41(15-18-52(96)97)63(108)83-39(14-17-46(72)90)61(106)76-28-51(95)87-21-7-9-44(87)66(111)85-37(8-5-6-20-69)59(104)74-26-49(93)81-42(16-19-53(98)99)64(109)86-54(34(4)89)67(112)113/h30-34,36-45,54-57,68,88-89,100-102H,5-29,69-71H2,1-4H3,(H2,72,90)(H,73,103)(H,74,104)(H,75,105)(H,76,106)(H,78,107)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,108)(H,84,110)(H,85,111)(H,86,109)(H,96,97)(H,98,99)(H,112,113)/t33-,34+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,54-,55-,56-,57+,68+/m0/s1
Topological polar surface area: 792.0
XLogP: -16.3
The molecule is a zwitterion derived from heparosan L-iduronic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a heparosan L-iduronic acid.
IUPAC name: (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azaniumyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1O
SELFIES: [N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C12H21NO11/c13-3-4(15)8(2(1-14)22-11(3)21)23-12-7(18)5(16)6(17)9(24-12)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1
Topological polar surface area: 217.0
XLogP: -6.4
The molecule is an organic thiophosphate that is N-methyl-2-[(2-sulfanylethyl)sulfanyl]propanamide in which the thiol group has been converted into the corresponding O,O-dimethyl thiophoshate. Formerly used as an insecticide and acaricide, it is no longer approved for use within the European Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an antibacterial agent and an antifungal agent. It is an organic thiophosphate and an organothiophosphate insecticide. It derives from a 2-((2-hydroxyethyl)sulfanyl)-N-methylpropionamide.
IUPAC name: 2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide
SMILES: CN=C(O)C(C)SCCSP(=O)(OC)OC
SELFIES: [C][N][=C][Branch1][C][O][C][Branch1][C][C][S][C][C][S][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C]
InChI: InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)
Topological polar surface area: 115.0
XLogP: 0.3
The molecule is a boron oxoacid. It has a role as an inorganic acid. It derives from a hydride of a diborane(4).
IUPAC name: hypoboric acid
SMILES: OB(O)B(O)O
SELFIES: [O][B][Branch1][C][O][B][Branch1][C][O][O]
InChI: InChI=1S/B2H4O4/c3-1(4)2(5)6/h3-6H
Topological polar surface area: 80.9
The molecule is an enone that consists of 7-oxohepta-1,3,5-triene-1,7-diyl moiety substituted by a 4-hydroxyphenyl substituent at C-1 and at C-7. It is isolated from the rhizomes of Etlingera elatior and has been found to inhibit lipid peroxidation. It has a role as a metabolite and an antioxidant. It is a polyphenol, an enone and an aromatic ketone.
IUPAC name: (2E,4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-2,4,6-trien-1-one
SMILES: O=C(/C=C/C=C/C=C/c1ccc(O)cc1)c1ccc(O)cc1
SELFIES: [O][=C][Branch2][Ring1][C][/C][=C][/C][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C19H16O3/c20-17-11-7-15(8-12-17)5-3-1-2-4-6-19(22)16-9-13-18(21)14-10-16/h1-14,20-21H/b2-1+,5-3+,6-4+
Topological polar surface area: 57.5
XLogP: 4.3
The molecule is a multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2S)-pristanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2S)-pristanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(2S)-2,6,10,14-tetramethylpentadecanoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)CCCC(C)CCCC(C)CCC[C@H](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][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-4/t26?,27?,28-,29+,32+,33+,34-,38+/m0/s1
Topological polar surface area: 400.0
XLogP: 2.1
The molecule is an N-acylindole that is N-acetylindole carrying an additional formyl substituent at position 3. It has a role as a plant metabolite. It is a N-acylindole and an arenecarbaldehyde.
IUPAC name: 1-acetylindole-3-carbaldehyde
SMILES: CC(=O)n1cc(C=O)c2ccccc21
SELFIES: [C][C][=Branch1][C][=O][N][C][=C][Branch1][Ring1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]
InChI: InChI=1S/C11H9NO2/c1-8(14)12-6-9(7-13)10-4-2-3-5-11(10)12/h2-7H,1H3
Topological polar surface area: 39.1
XLogP: 1.3
The molecule is the conjugate acid of methylamine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a methylamine.
IUPAC name: methylazanium
SMILES: C[NH3+]
SELFIES: [C][NH3+1]
InChI: InChI=1S/CH5N/c1-2/h2H2,1H3/p+1
Topological polar surface area: 27.6
XLogP: -0.7
The molecule is conjugate base of 2,2'-iminodipropanoic acid having both carboxy groups in anionic form and the nitrogen protonated. It is a conjugate base of a 2,2'-iminodipropanoic acid.
IUPAC name: 2-(1-carboxylatoethylazaniumyl)propanoate
SMILES: CC(NC(C)C(=O)O)C(=O)[O-]
SELFIES: [C][C][Branch1][O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1
Topological polar surface area: 96.9
XLogP: -1.2
The molecule is an aluminium cation that has a charge of +3. It is an aluminium cation, a monoatomic trication and a monoatomic aluminium.
IUPAC name: aluminum(3+)
SMILES: [Al+3]
SELFIES: [Al+3]
InChI: InChI=1S/Al/q+3
Topological polar surface area: 0.0
The molecule is a 3-oxo monocarboxylic acid anion. It derives from a butyrate. It is a conjugate base of a 2-methylacetoacetic acid.
IUPAC name: 2-methyl-3-oxobutanoate
SMILES: CC(=O)C(C)C(=O)[O-]
SELFIES: [C][C][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1
Topological polar surface area: 57.2
XLogP: 0.9
The molecule is the monosaccharide sulfate formed by sulfating D-glucosamine at O(6). It is a glucosamine sulfate and an amino monosaccharide. It is a conjugate acid of a 6-O-sulfonato-D-glucosamine.
IUPAC name: [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: N[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
Topological polar surface area: 168.0
XLogP: -6.1
The molecule is a fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate. It has a role as a fluorochrome. It is a member of xanthenes and a lithium salt. It contains an Alexa Fluor 480(3-). It derives from a fluorescin.
IUPAC name: trilithium;3-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-4-carboxybenzoate
SMILES: N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+]
SELFIES: [N][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O][O][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[Li+1].[Li+1].[Li+1]
InChI: InChI=1S/C21H14N2O11S2.3Li/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;;/h1-7,22H,23H2,(H,24,25)(H,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3
Topological polar surface area: 268.0
The molecule is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It is a conjugate base of a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate.
IUPAC name: [(1S,2S,4S,5R)-2,4-dihydroxy-3-[[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxy-5,6-diphosphonatooxycyclohexyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O
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][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h11,13,17,19,22,24,28,30,39,42-47,50-51H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/p-7/b13-11-,19-17-,24-22-,30-28-/t39-,42+,43+,44?,45-,46+,47?/m1/s1
Topological polar surface area: 369.0
XLogP: 6.6
The molecule is a pyridine alkaloid that is pyridine substituted by a piperidin-2-yl group at position 3. It has a role as a plant metabolite, a teratogenic agent and a nicotinic acetylcholine receptor agonist. It is a piperidine alkaloid and a pyridine alkaloid.
IUPAC name: 3-piperidin-2-ylpyridine
SMILES: c1cncc(C2CCCCN2)c1
SELFIES: [C][=C][N][=C][C][Branch1][=Branch2][C][C][C][C][C][N][Ring1][=Branch1][=C][Ring1][N]
InChI: InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2
Topological polar surface area: 24.9
XLogP: 1.0
The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-ethyl-5-oxohexan-1-ol. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a methyl ketone and a phthalic acid monoester.
IUPAC name: 2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid
SMILES: CCC(CCC(C)=O)COC(=O)c1ccccc1C(=O)O
SELFIES: [C][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)
Topological polar surface area: 80.7
XLogP: 2.0