introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a ubiquinol in which the polyprenyl substituent is decaprenyl. It has a role as a metabolite and a biomarker. It is a polyprenylhydroquinone and an ubiquinol.
IUPAC name: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
SMILES: COc1c(O)c(C)c(C/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)CCC=C(C)C)c(O)c1OC
SELFIES: [C][O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch2][=Branch1][#Branch1][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][Branch1][C][O][=C][Ring2][Branch1][O][O][C]
InChI: InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
Topological polar surface area: 58.9
XLogP: 20.2
The molecule is a macrolide that is produced by the fermentation of Streptomyces hygroscopicus and exhibits strong immunosuppressant properties. It has a role as an immunosuppressive agent, an antifungal agent and a bacterial metabolite. It is a macrolide, an ether, a lactol and a secondary alcohol.
IUPAC name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
SMILES: CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
SELFIES: [C][C][C@@H1][/C][=C][Branch1][C][\C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][O][C@@][Branch1][C][O][Branch2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][/C][Branch1][C][C][=C][/C@@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Ring2][Ring2][#C][=O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][=Branch2][O][C]
InChI: InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1
Topological polar surface area: 178.0
XLogP: 2.5
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and an octanoic acid.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C]
InChI: InChI=1S/C32H63NO9/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-25(35)28(37)24(33-27(36)21-19-16-8-6-4-2)23-41-32-31(40)30(39)29(38)26(22-34)42-32/h24-26,28-32,34-35,37-40H,3-23H2,1-2H3,(H,33,36)/t24-,25+,26+,28-,29-,30-,31+,32-/m0/s1
Topological polar surface area: 169.0
XLogP: 6.3
The molecule is the peracid of ureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a member of ureas. It derives from an acrylic acid.
IUPAC name: (Z)-3-(carbamoylamino)prop-2-eneperoxoic acid
SMILES: N=C(O)N/C=C\C(=O)OO
SELFIES: [N][=C][Branch1][C][O][N][/C][=C][\C][=Branch1][C][=O][O][O]
InChI: InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-
Topological polar surface area: 102.0
XLogP: -1.0
The molecule is a 3-hydroxy steroid that is 24,26-cyclo-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite. It is a 3-hydroxy steroid and a member of cyclopropanes.
IUPAC name: (8S,9S,13R,14S,17R)-13-methyl-17-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILES: CC1CC1/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
SELFIES: [C][C][C][C][Ring1][Ring1][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C]
InChI: InChI=1S/C26H36O/c1-16(4-5-18-14-17(18)2)24-10-11-25-23-8-6-19-15-20(27)7-9-21(19)22(23)12-13-26(24,25)3/h4-5,7,9,15-18,22-25,27H,6,8,10-14H2,1-3H3/b5-4+/t16-,17?,18?,22-,23-,24-,25+,26-/m1/s1
Topological polar surface area: 20.2
XLogP: 7.8
The molecule is an amino octasaccharide that is the linear hexasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the disaccharide alpha-D-Man-(1->3)-alpha-D-Man attached at position 6. It is an amino octasaccharide, a glucosamine oligosaccharide and a (Hex)6,7(HexNAc)2.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-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](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring2][O][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][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][O][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][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][Branch1][P][O][C@@H1][Ring2][#Branch1][#Branch2][O]
InChI: InChI=1S/C52H88N2O41/c1-11(62)53-21-29(70)39(18(8-60)82-45(21)80)90-46-22(54-12(2)63)30(71)40(19(9-61)88-46)91-50-38(79)42(28(69)20(89-50)10-81-47-37(78)41(27(68)17(7-59)83-47)92-48-35(76)31(72)23(64)13(3-55)84-48)93-51-44(34(75)26(67)15(5-57)86-51)95-52-43(33(74)25(66)16(6-58)87-52)94-49-36(77)32(73)24(65)14(4-56)85-49/h13-52,55-61,64-80H,3-10H2,1-2H3,(H,53,62)(H,54,63)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41+,42+,43+,44+,45?,46+,47+,48-,49-,50+,51-,52-/m1/s1
Topological polar surface area: 682.0
XLogP: -15.4
The molecule is a phosphatidylcholine O-34:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and [(9Z,12Z)-octadecadienoyl respectively. It is a phosphatidylcholine O-34:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.
IUPAC name: [(2R)-3-hexadecoxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)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][Ring1][C][O][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/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,41H,6-13,15,17-19,21,23-40H2,1-5H3/b16-14-,22-20-/t41-/m1/s1
Topological polar surface area: 94.1
XLogP: 13.3
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is a member of 2-pyranones and a methyl ketone.
IUPAC name: 4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one
SMILES: COc1cc(/C=C/C(C)=C/C(C)=O)oc(=O)c1C
SELFIES: [C][O][C][C][=C][Branch1][=N][/C][=C][/C][Branch1][C][C][=C][/C][Branch1][C][C][=O][O][C][=Branch1][C][=O][C][=Ring1][#C][C]
InChI: InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+
Topological polar surface area: 52.6
XLogP: 2.2
The molecule is conjugate base of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It is a carboxylic acid anion and a steroid acid anion. It is a conjugate base of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid.
IUPAC name: (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][=C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1
Topological polar surface area: 77.4
XLogP: 4.5
The molecule is the (S)-enantiomer of 15-HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a 15(S)-HPETE(1-). It is an enantiomer of a 15(R)-HPETE.
IUPAC name: (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=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/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1
Topological polar surface area: 66.8
XLogP: 5.1
The molecule is an organic cation obtained by protonation of RS 39604. It is an ammonium ion derivative and an organic cation.
IUPAC name: N-[2-[4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]piperidin-1-yl]ethyl]methanesulfonamide;hydron
SMILES: COc1cc(COc2cc([NH3+])c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
SELFIES: [C][O][C][=C][C][Branch2][Ring2][N][C][O][C][=C][C][Branch1][C][NH3+1][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][C][N][Branch1][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Ring1]
InChI: InChI=1S/C26H36ClN3O6S/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33/h12-16,18,29H,4-11,17,28H2,1-3H3/p+1
Topological polar surface area: 129.0
The molecule is the (S)-enantiomer of 2-methylbutanoic acid. It is a conjugate acid of a (S)-2-methylbutanoate. It is an enantiomer of a (R)-2-methylbutyric acid.
IUPAC name: (2S)-2-methylbutanoic acid
SMILES: CC[C@H](C)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
Topological polar surface area: 37.3
XLogP: 1.2
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of validone 7-phosphate; major species at pH 7.3. It is a conjugate base of a validone 7-phosphate.
IUPAC name: [(1R,2R,3S,4R)-2,3,4-trihydroxy-5-oxocyclohexyl]methyl phosphate
SMILES: O=C1C[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C7H13O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3,5-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5-,6+,7+/m1/s1
Topological polar surface area: 150.0
XLogP: -3.8
The molecule is a member of the class of phenols carrying two tert-butyl substituents at positions 2 and 4. It has a role as a bacterial metabolite, an antioxidant and a marine metabolite. It is an alkylbenzene and a member of phenols.
IUPAC name: 2,4-ditert-butylphenol
SMILES: CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O]
InChI: InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
Topological polar surface area: 20.2
XLogP: 4.9
The molecule is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-phenylethanimidoyl group. It is a N-hydroxyimidothioate and a glutathione conjugate. It is a conjugate acid of a (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate(1-).
IUPAC name: (2S)-2-amino-5-[[(2R)-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=N[C@@H](CS/C(Cc1ccccc1)=N\O)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][=Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][P][C][S][/C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][\O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H24N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/b22-15-/t12-,13-/m0/s1
Topological polar surface area: 217.0
XLogP: -2.5
The molecule is a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has S configuration. It has a role as a human metabolite. It is a conjugate acid of a (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-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] (2S,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanethioate
SMILES: C[C@H](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)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=C][C][C][C][C@H1][Branch1][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][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][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
Topological polar surface area: 450.0
XLogP: -0.2
The molecule is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of GMP with the carboxyl group of lipoic acid. It has a role as a mammalian metabolite. It is an acyclic mixed acid anhydride, a purine ribonucleoside 5'-monophosphate and a member of dithiolanes. It derives from a (R)-lipoic acid and a guanosine 5'-monophosphate. It is a conjugate acid of a (R)-lipoyl-GMP(1-).
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate
SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OC(=O)CCCC[C@@H]4CCSS4)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Ring2][=Branch2][C@@H1][O][C@H1][Branch2][Ring1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C@@H1][C][C][S][S][Ring1][Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch1][O][C][=Ring2][Ring1][=N][NH1][Ring2][Ring2][C]
InChI: InChI=1S/C18H26N5O9PS2/c19-18-21-15-12(16(27)22-18)20-8-23(15)17-14(26)13(25)10(31-17)7-30-33(28,29)32-11(24)4-2-1-3-9-5-6-34-35-9/h8-10,13-14,17,25-26H,1-7H2,(H,28,29)(H3,19,21,22,27)/t9-,10-,13-,14-,17-/m1/s1
Topological polar surface area: 258.0
XLogP: -1.1
The molecule is a member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 as well as a hydroxy group at position 9. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a member of beta-carbolines, a secondary amino compound, a tertiary amino compound and a member of phenols. It derives from a tubulosan.
IUPAC name: (2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
SMILES: CC[C@H]1CN2CCc3c(cc(OC)c(OC)c3O)[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21
SELFIES: [C][C][C@H1][C][N][C][C][C][=C][Branch1][S][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C@@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][Ring1][C][C@H1][N][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/t17-,18-,24+,25-/m0/s1
Topological polar surface area: 69.8
XLogP: 4.6
The molecule is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5 and 8 and a farnesyl chain at position 2. It has been isolated from various cultivars of wheat. It has a role as a plant metabolite. It is a tocotrienol and a vitamin E.
IUPAC name: (2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1
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][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][=Branch2][O][Ring1][=C]
InChI: InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
Topological polar surface area: 29.5
XLogP: 8.9
The molecule is an amino acid zwitterion that is the dizwitterionic form of Ile(5)-angiotensin II having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It has a role as a human metabolite. It is a tautomer of an Ile(5)-angiotensin II.
IUPAC name: (3S)-3-azaniumyl-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxylato-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][Ring1][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][Branch2][Ring1][P][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
Topological polar surface area: 418.0
XLogP: -0.4
The molecule is a member of the class of dithiocarbamate anions resulting from the deprotonation of both of the dithiocarbamic acid moieties of ethylenebis(dithiocarbamic acid). The major species at pH 7.3. It is a conjugate base of an ethylenebis(dithiocarbamic acid).
IUPAC name: N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
SMILES: [S-]C([S-])=NCCN=C(S)S
SELFIES: [S-1][C][Branch1][C][S-1][=N][C][C][N][=C][Branch1][C][S][S]
InChI: InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)/p-2
Topological polar surface area: 90.2
XLogP: 1.2