introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an UDP-sugar. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an UDP-beta-L-threo-pentopyranos-4-ulose(2-).
IUPAC name: [(2R,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: O=C1CO[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O
SELFIES: [O][=C][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][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t6-,8+,9-,10-,11-,12-,13-/m1/s1
Topological polar surface area: 268.0
XLogP: -6.1
The molecule is a monoterpene that is tricyclo[2.2.1.0(2,6)]heptane bearing a three additional methyl substituents (one at position 1 and two at position 7).
IUPAC name: 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane
SMILES: CC1(C)C2CC3C(C2)C31C
SELFIES: [C][C][Branch1][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Ring1][Branch2][C]
InChI: InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3
Topological polar surface area: 0.0
XLogP: 3.2
The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-isoleucine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-isoleucine(1-). It is a conjugate base of a N-oleoyl-L-isoleucine.
IUPAC name: (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC([O-])=N[C@H](C(=O)O)[C@@H](C)CC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][C]
InChI: InChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h12-13,21,23H,4-11,14-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b13-12-/t21-,23-/m0/s1
Topological polar surface area: 69.2
XLogP: 9.0
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are both specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a tautomer of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1
Topological polar surface area: 134.0
XLogP: 10.3
The molecule is a benzimidazole derivative that is used in combination with sofosbuvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is a carbamate ester, a L-valine derivative, a bridged compound, a carboxamide, a benzimidazole, a member of fluorenes, an organofluorine compound, a member of imidazoles, a N-acylpyrrolidine and an azaspiro compound.
IUPAC name: methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES: COC(O)=N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](N=C(O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C
SELFIES: [C][O][C][Branch1][C][O][=N][C@H1][Branch2][Branch2][#C][C][=Branch1][C][=O][N][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][C@H1][Ring1][#Branch1][C][=N][C][=C][Branch2][#Branch1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch2][Branch1][Ring1][C][=C][C][=C][N][=C][Branch2][Ring1][P][C@@H1][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][N][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][O][C][C][Branch1][C][C][C][NH1][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][=C][C][=C][Ring2][Ring1][P][Ring2][Ring2][#Branch1][NH1][Ring2][Ring2][#C][C][Branch1][C][C][C]
InChI: InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1
Topological polar surface area: 175.0
XLogP: 7.4
The molecule is a member of the class of phenylureas that is urea substituted by a p-cumenyl group at position 1. It is a metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite.
IUPAC name: (4-propan-2-ylphenyl)urea
SMILES: CC(C)c1ccc(NC(=N)O)cc1
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=N][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
Topological polar surface area: 55.1
XLogP: 2.3
The molecule is a polyether that is a nine-membered polypropylene glycol terminated by an amino group at one end and a methoxyethyl termination at the other. A common crystallisation reagent. It is a polyether and a primary amino compound.
IUPAC name: 1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-amine
SMILES: COCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)N
SELFIES: [C][O][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][N]
InChI: InChI=1S/C30H63NO10/c1-22(31)13-34-24(3)15-36-26(5)17-38-28(7)19-40-30(9)21-41-29(8)20-39-27(6)18-37-25(4)16-35-23(2)14-33-12-11-32-10/h22-30H,11-21,31H2,1-10H3
Topological polar surface area: 118.0
XLogP: 1.7
The molecule is a pyrimidine 2'-deoxyribonucleoside having cytosine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a cytosine.
IUPAC name: 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILES: N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][Branch1][C][O][=N][Ring1][#C]
InChI: InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
Topological polar surface area: 108.0
XLogP: -1.8
The molecule is a fourteen-membered heterodetic cyclic peptide consisting of Cys, Cys, Glu, Tyr, Cys, Cys, Asn, Pro, Ala, Cys, Thr, Gly, Cys and Tyr residues joined in sequence and cyclised by three disulfide bonds: between Cys(1) and Cys(6), between Cys(2) and Cys(10), and between Cys(5) and Cys(13). Used for treatment of irritable bowel syndrome accompanied by constipation. It has a role as a guanylate cyclase 2C agonist.
IUPAC name: (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(=N)O)N=C(O)[C@@H]2CSSC[C@H](N)C(O)=N[C@H]3CSSC[C@H](N=C1O)C(O)=N[C@@H]([C@@H](C)O)C(O)=NCC(O)=N[C@H](C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CCC(=O)O)N=C3O)C(O)=N2
SELFIES: [C][C@@H1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][C][S][S][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][C][S][S][C][C@H1][Branch1][#Branch1][N][=C][Ring2][Ring2][Branch1][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][#Branch2][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][C][S][S][C][C@H1][Branch2][Ring2][#Branch2][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Ring2][=Branch1][Ring1][O][C][Branch1][C][O][=N][Ring2][=Branch1][P]
InChI: InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1
Topological polar surface area: 726.0
XLogP: -6.8
The molecule is an L-phenylalanine derivative that is the amide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-phenylalanine derivative.
IUPAC name: (2S)-2-amino-N-naphthalen-2-yl-3-phenylpropanamide
SMILES: N[C@@H](Cc1ccccc1)C(O)=Nc1ccc2ccccc2c1
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C19H18N2O/c20-18(12-14-6-2-1-3-7-14)19(22)21-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18H,12,20H2,(H,21,22)/t18-/m0/s1
Topological polar surface area: 55.1
XLogP: 3.4
The molecule is conjugate base of (R)-piperazine-2-carboxylic acid. It is a conjugate base of a (R)-piperazine-2-carboxylic acid and a (R)-piperazine-2-carboxylic acid zwitterion. It is an enantiomer of a (S)-piperazine-2-carboxylate.
IUPAC name: (2R)-piperazine-2-carboxylate
SMILES: O=C([O-])[C@H]1CNCCN1
SELFIES: [O][=C][Branch1][C][O-1][C@H1][C][N][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m1/s1
Topological polar surface area: 64.2
XLogP: -2.5
The molecule is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are replaced by 2-ethoxyethyl and 4-(4-fluorophenoxy)phenoxy groups. It is a potent and selective inhibitor of matrix MMP-13 (metalloproteinase-13, collagenase 3). It has a role as a matrix metalloproteinase inhibitor.
IUPAC name: 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione
SMILES: CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(O)=NC(=O)N=C1O
SELFIES: [C][C][O][C][C][C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)
Topological polar surface area: 103.0
XLogP: 2.7
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4-coumaroyl)acetic acid. It is a conjugate acid of a (4-coumaroyl)acetyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-5-(4-hydroxyphenyl)-3-oxopent-4-enethioate
SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)/C=C/c1ccc(O)cc1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b8-5+/t21-,25-,26-,27+,31-/m1/s1
Topological polar surface area: 426.0
XLogP: -4.1
The molecule is a sulfonium compound in which the substituents on sulfur are three methyl groups. It is found in the midgut gland of the sea hare, Aplysia brasiliana, and exhibits probable ability to inhibit cholinergic responses. It has a role as an animal metabolite.
IUPAC name: trimethylsulfanium
SMILES: C[S+](C)C
SELFIES: [C][S+1][Branch1][C][C][C]
InChI: InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1
Topological polar surface area: 1.0
XLogP: 0.9
The molecule is an L-lysine derivative consisting of L-lysine carrying a carboxy substituent at the N(6)-position. It is a non-proteinogenic L-alpha-amino acid and a L-lysine derivative.
IUPAC name: (2S)-2-amino-6-(carboxyamino)hexanoic acid
SMILES: N[C@@H](CCCCNC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1
Topological polar surface area: 113.0
XLogP: -2.7
The molecule is an ultra-long-chain primary fatty alcohol that is dotriacontane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It derives from a hydride of a dotriacontane.
IUPAC name: dotriacontan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C32H66O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h33H,2-32H2,1H3
Topological polar surface area: 20.2
XLogP: 16.0
The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 5-methoxy-1,3,4-thiadiazol-2(3H)-one.
IUPAC name: 3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one
SMILES: COc1nn(CSP(=S)(OC)OC)c(=O)s1
SELFIES: [C][O][C][=N][N][Branch1][=N][C][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=Branch1][C][=O][S][Ring1][=C]
InChI: InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3
Topological polar surface area: 143.0
XLogP: 2.4
The molecule is an epsilon-lactone that is oxepan-2-one which is substituted at positions 4 and 7 by methyl and isopropyl groups, respectively.
IUPAC name: 4-methyl-7-propan-2-yloxepan-2-one
SMILES: CC1CCC(C(C)C)OC(=O)C1
SELFIES: [C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Ring1][O]
InChI: InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3
Topological polar surface area: 26.3
XLogP: 2.7
The molecule is a 2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It has a role as a mammalian metabolite. It derives from an arachidonate. It is a conjugate base of a 2-arachidonoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])[O-]
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][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)30-22(20-24)21-29-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1
Topological polar surface area: 119.0
XLogP: 4.1
The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
IUPAC name: (1R,7E,9S,11E,13R,14S,16S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,6,20-tetrone
SMILES: C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)N=C(O)[C@]23C(=O)CCC(=O)C(=O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O
SELFIES: [C][=C][C@@H1][Branch1][C][C][C@H1][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@][Ring1][S][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C][/C][=C][/C@H1][Ring2][Ring1][C][C@@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25,28,30,33,38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,28-,30+,32+/m0/s1
Topological polar surface area: 116.0
XLogP: 3.2
The molecule is a dialkyl phosphate and an organophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and an avicide. It derives from a methyl 3-hydroxybut-2-enoate.
IUPAC name: methyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
SMILES: COC(=O)/C=C(\C)OP(=O)(OC)OC
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C]
InChI: InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+
Topological polar surface area: 71.1
XLogP: 1.2
The molecule is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylenecycloartanol in which the alpha-methyl substituent at position 4 has been substituted by a hydroxy group. It is a pentacyclic triterpenoid, a member of phytosterols, a lanostane sterol and a 3beta-hydroxy-4alpha-hydroxymethyl-4beta-methylsteroid. It derives from a 24-methylenecycloartanol.
IUPAC name: (1S,3R,6S,7R,8R,11S,12S,15R,16R)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][Branch1][Ring1][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C][C][C@H1][C@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch2][C][C@@][Ring1][#C][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][C][Branch1][C][C][C]
InChI: InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1
Topological polar surface area: 40.5
XLogP: 9.6
The molecule is an iron coordination entity, being a complex of mycobactin T with iron(III). It derives from a desferrimycobactin T.
IUPAC name: [(3S)-1-hydroxy-3-[[(3R)-3-[(2S)-6-[hydroxy(icosanoyl)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoyl]oxybutanoyl]amino]azepan-2-ylidene]oxidanium;iron
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](N=C(O)[C@H]1COC(c2ccccc2O)=N1)C(=O)O[C@H](C)CC(O)=[NH+][C@H]1CCCCN(O)C1=O.[Fe]
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][Branch1][C][O][C][C][C][C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@H1][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][Ring1][N][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][C][Branch1][C][O][=NH1+1][C@H1][C][C][C][C][N][Branch1][C][O][C][Ring1][Branch2][=O].[Fe]
InChI: InChI=1S/C46H75N5O10.Fe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56;/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55);/p+1/t35-,37+,38+,39-;/m1./s1
Topological polar surface area: 191.0
The molecule is a HETE anion that is the conjugate base of 17-HETE, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 17-HETE.
IUPAC name: (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
SMILES: CCCC(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,11-9-,14-12-
Topological polar surface area: 60.4
XLogP: 5.4
The molecule is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (2E,4E)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
IUPAC name: [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCC/C=C/C=C/C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
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][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][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,35,37,42H,6-30,32,34,36,38-41H2,1-5H3/b33-31+,37-35+/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 15.1
The molecule is a phosphatidylcholine O-40:0 in which the acyl groups specified at positions 1 and 2 are octadecyl and docosanoyl respectively. It is a phosphatidylcholine O-40:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a docosanoic acid.
IUPAC name: [(2R)-2-docosanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
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-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C48H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h47H,6-46H2,1-5H3/t47-/m1/s1
Topological polar surface area: 94.1
XLogP: 18.2