introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid and a tembetarine. It derives from a (S)-reticuline. It is an enantiomer of a (R)-tembetarine.
IUPAC name: (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol
SMILES: COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C@H1][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C][C][N+1][Ring1][=N][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m0/s1
Topological polar surface area: 58.9
XLogP: 3.0
The molecule is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (R)-hydroxy(4-hydroxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is an isobenzofuranone, a gamma-lactone, a member of phenols and a secondary alcohol.
IUPAC name: (3S)-7-hydroxy-3-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one
SMILES: O=C1O[C@H]([C@H](O)c2ccc(O)cc2)c2cccc(O)c21
SELFIES: [O][=C][O][C@H1][Branch1][S][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H12O5/c16-9-6-4-8(5-7-9)13(18)14-10-2-1-3-11(17)12(10)15(19)20-14/h1-7,13-14,16-18H/t13-,14+/m1/s1
Topological polar surface area: 87.0
XLogP: 2.1
The molecule is an (omega-1)-hydroxy fatty acid that is henicosanoic acid in which one of the hydrogens at position 20 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, a secondary alcohol and a straight-chain saturated fatty acid. It derives from a henicosanoic acid. It is a conjugate acid of a 20-hydroxyhenicosanoate.
IUPAC name: 20-hydroxyhenicosanoic acid
SMILES: CC(O)CCCCCCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H42O3/c1-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h20,22H,2-19H2,1H3,(H,23,24)
Topological polar surface area: 57.5
XLogP: 8.1
The molecule is a 1,3-diglyceride in which both acyl groups are specified as octanoyl. It has a role as a Brassica napus metabolite and an excipient. It derives from an octanoic acid.
IUPAC name: (2-hydroxy-3-octanoyloxypropyl) octanoate
SMILES: CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-15-17(20)16-24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3
Topological polar surface area: 72.8
XLogP: 5.4
The molecule is a member of the class of 1-benzofurans that is 1-benzofuran-4,7-dione bearing additional methyl and methoxy substituents at positions 2 and 7 respectively. It is a member of 1-benzofurans and a member of p-quinones.
IUPAC name: 6-methoxy-2-methyl-1-benzofuran-4,7-dione
SMILES: COC1=CC(=O)c2cc(C)oc2C1=O
SELFIES: [C][O][C][=C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][Ring1][O][=O]
InChI: InChI=1S/C10H8O4/c1-5-3-6-7(11)4-8(13-2)9(12)10(6)14-5/h3-4H,1-2H3
Topological polar surface area: 56.5
XLogP: 1.4
The molecule is an L-lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with acetic acid and the epsilon-amino nitrogen carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with N(2)-acetyl-L-lysine, the epsilon amino group of lysine reacting with the double bond function of HNE via formation of a Michael adduct.
IUPAC name: (2S)-2-acetamido-6-(1,4-dihydroxynonan-3-ylamino)hexanoic acid
SMILES: CCCCCC(O)C(CCO)NCCCC[C@H](N=C(C)O)C(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][O][C][Branch1][Ring2][C][C][O][N][C][C][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H34N2O5/c1-3-4-5-9-16(22)14(10-12-20)18-11-7-6-8-15(17(23)24)19-13(2)21/h14-16,18,20,22H,3-12H2,1-2H3,(H,19,21)(H,23,24)/t14?,15-,16?/m0/s1
Topological polar surface area: 119.0
XLogP: -1.0
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of anandamide. It is a fatty acid ester and a fatty amide. It derives from an anandamide and an oleic acid.
IUPAC name: 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=NCCOC(=O)CCCCCCC/C=C\CCCCCCCC
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][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H69NO3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(42)41-37-38-44-40(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H,41,42)/b13-11-,19-17-,21-18-,23-22-,29-27-
Topological polar surface area: 55.4
XLogP: 13.4
The molecule is a sesquiterpene consisting of a tricyclo[2.2.1.0(2,6)]heptane skeleton substituted by methyl groups at positions 1 and 7 and by a 4-methylpent-3-en-1-yl group at position 7 (the 1S,2R,4S,6R,7R diastereoisomer). It is a sesquiterpene and a bridged compound.
IUPAC name: (2S,6R,7R)-1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane
SMILES: CC(C)=CCC[C@]1(C)C2C[C@@H]3[C@H](C2)C31C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@][Branch1][C][C][C][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Ring1][Branch2][C]
InChI: InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3/t11?,12-,13+,14-,15?/m1/s1
Topological polar surface area: 0.0
XLogP: 5.2
The molecule is a beta-hydroxy ketone that is (ZZ,S)-cinerolone in which the (2Z)-but-2-en-1-yl substituent has been replaced by a (2Z)-pent-2-en-1-yl group. It is an alicyclic ketone, a beta-hydroxy ketone, an enone, a monoterpenoid and a secondary allylic alcohol.
IUPAC name: (4S)-4-hydroxy-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one
SMILES: CC/C=C\CC1=C(C)[C@@H](O)CC1=O
SELFIES: [C][C][/C][=C][\C][C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C11H16O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h4-5,10,12H,3,6-7H2,1-2H3/b5-4-/t10-/m0/s1
Topological polar surface area: 37.3
XLogP: 1.1
The molecule is the dichloride salt of (1R,2S,1'R,2'S)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium chloride.
IUPAC name: bis[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate;dichloride
SMILES: COc1cc(C[C@@H]2c3c(cc(OC)c(OC)c3OC)CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc3cc(OC)c(OC)c(OC)c3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-]
SELFIES: [C][O][C][=C][C][Branch2][Branch2][Ring1][C][C@@H1][C][=C][Branch1][P][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][C][C][N@@+1][Ring1][S][Branch1][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][C][N@+1][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@H1][Ring1][P][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][=Branch1][=Branch1][O][C].[Cl-1].[Cl-1]
InChI: InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40-,57-,58-;;/m1../s1
Topological polar surface area: 163.0
The molecule is a zirconium coordination entity comprising four chlorine atoms bound to a central zirconium atom. It has a role as a catalyst. It is a zirconium coordination entity and an inorganic chloride.
IUPAC name: tetrachlorozirconium
SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Zr+4]
SELFIES: [Cl-1].[Cl-1].[Cl-1].[Cl-1].[Zr+4]
InChI: InChI=1S/4ClH.Zr/h4*1H;/q;;;;+4/p-4
Topological polar surface area: 0.0
The molecule is an L-phenylalanine derivative in which one of the amino hydrogens of L-phenylalanine has been replaced by a 1-fructosyl group. It has a role as a Camellia sinensis metabolite. It is a L-phenylalanine derivative and a monosaccharide derivative. It derives from a D-fructofuranose.
IUPAC name: (2S)-3-phenyl-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]propanoic acid
SMILES: O=C(O)[C@H](Cc1ccccc1)NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C15H21NO7/c17-7-11-12(18)13(19)15(22,23-11)8-16-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10-13,16-19,22H,6-8H2,(H,20,21)/t10-,11+,12+,13-,15?/m0/s1
Topological polar surface area: 140.0
XLogP: -2.7
The molecule is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava. It has a role as a coral metabolite. It is a cyclic ether, an organic heterotricyclic compound, a cyclic ketone and a sesquiterpenoid.
IUPAC name: (1S,5S,6S,7S,8S,9S)-9-methoxy-5,6,8-trimethyl-10-oxatricyclo[5.3.3.01,6]tridec-2-en-13-one
SMILES: CO[C@H]1O[C@@]23C=CC[C@H](C)[C@@]2(C)[C@@H](C(=O)CC3)[C@@H]1C
SELFIES: [C][O][C@H1][O][C@@][C][=C][C][C@H1][Branch1][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][C][C][Ring1][=N][C@@H1][Ring1][S][C]
InChI: InChI=1S/C16H24O3/c1-10-6-5-8-16-9-7-12(17)13(15(10,16)3)11(2)14(18-4)19-16/h5,8,10-11,13-14H,6-7,9H2,1-4H3/t10-,11-,13+,14-,15-,16+/m0/s1
Topological polar surface area: 35.5
XLogP: 2.5
The molecule is an alpha-amino-acid anion that is the conjugate base of N-(cyanomethyl)glycine, obtained by deprotonation of the carboxy group. It is a conjugate base of a N-(cyanomethyl)glycine.
IUPAC name: 2-(cyanomethylamino)acetate
SMILES: N#CCNCC(=O)[O-]
SELFIES: [N][#C][C][N][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H6N2O2/c5-1-2-6-3-4(7)8/h6H,2-3H2,(H,7,8)/p-1
Topological polar surface area: 76.0
XLogP: -2.5
The molecule is an organic sulfamate oxoanion that is the conjugate base of (9-methyldecyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (9-methyldecyl)sulfamic acid.
IUPAC name: N-(9-methyldecyl)sulfamate
SMILES: CC(C)CCCCCCCCNS(=O)(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C11H25NO3S/c1-11(2)9-7-5-3-4-6-8-10-12-16(13,14)15/h11-12H,3-10H2,1-2H3,(H,13,14,15)/p-1
Topological polar surface area: 77.6
XLogP: 3.5
The molecule is a sesquiterpenoid that is (S)-beta-macrocarpen-15-ol in which the hydroxy group has been oxidised to an aldehyde group. The second step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a sesquiterpenoid and an aldehyde. It derives from a (S)-beta-macrocarpen-15-ol.
IUPAC name: (4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carbaldehyde
SMILES: CC1(C)CCC=C([C@@H]2CC=C(C=O)CC2)C1
SELFIES: [C][C][Branch1][C][C][C][C][C][=C][Branch1][=N][C@@H1][C][C][=C][Branch1][Ring1][C][=O][C][C][Ring1][Branch2][C][Ring1][#C]
InChI: InChI=1S/C15H22O/c1-15(2)9-3-4-14(10-15)13-7-5-12(11-16)6-8-13/h4-5,11,13H,3,6-10H2,1-2H3/t13-/m1/s1
Topological polar surface area: 17.1
XLogP: 3.6
The molecule is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of icosanoic acid (arachidic acid). It has a role as a human metabolite. It is a long-chain fatty acid anion, a fatty acid anion 20:0 and a 2-saturated fatty acid anion. It is a conjugate base of an icosanoic acid.
IUPAC name: icosanoate
SMILES: CCCCCCCCCCCCCCCCCCCC(=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-1]
InChI: InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1
Topological polar surface area: 40.1
XLogP: 9.2
The molecule is a macrocycle isolated from the fungus Phellinus igniarius and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a fungal metabolite. It is a polyphenol, a furopyran, a delta-lactone and a macrocycle.
IUPAC name: (2S,3S,10E,22S,23S,30E)-3,23-bis(3,4-dihydroxyphenyl)-14,15,34,35,42,45-hexahydroxy-4,8,20,24,28,40-hexaoxanonacyclo[36.2.2.218,21.15,9.125,29.02,6.012,17.022,26.032,37]hexatetraconta-1(41),5,9(46),10,12,14,16,18(45),21(44),25,29(43),30,32,34,36,38(42)-hexadecaene-7,19,27,39-tetrone
SMILES: O=c1oc2cc(O)c1-c1cc(O)c(O)cc1/C=C/c1cc3c(c(=O)o1)[C@H](c1cc(O)c(c(=O)o1)-c1cc(O)c(O)cc1/C=C/c1cc4c(c(=O)o1)[C@H]2[C@@H](c1ccc(O)c(O)c1)O4)[C@@H](c1ccc(O)c(O)c1)O3
SELFIES: [O][=C][O][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][/C][=C][/C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch1][C@H1][Branch2][=Branch1][=Branch1][C][=C][C][Branch1][C][O][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][/C][=C][/C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch1][C@H1][Ring2][Ring2][P][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring1][S][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring2][Branch1][Ring2]
InChI: InChI=1S/C52H32O20/c53-27-7-3-21(11-29(27)55)47-43-40-18-36(62)42(50(64)72-40)26-16-34(60)32(58)10-20(26)2-6-24-14-38-46(52(66)68-24)44(48(70-38)22-4-8-28(54)30(56)12-22)39-17-35(61)41(49(63)71-39)25-15-33(59)31(57)9-19(25)1-5-23-13-37(69-47)45(43)51(65)67-23/h1-18,43-44,47-48,53-62H/b5-1+,6-2+/t43-,44-,47+,48+/m0/s1
Topological polar surface area: 326.0
XLogP: 4.9
The molecule is a 1-alkyl-3-acylglycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl. It derives from an oleic acid and a 1-O-palmitylglycerol.
IUPAC name: (3-hexadecoxy-2-hydroxypropyl) (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-35-36(38)34-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38H,3-16,18,20-35H2,1-2H3/b19-17-
Topological polar surface area: 55.8
XLogP: 14.6
The molecule is an organic sodium salt resulting from the formal condensation of Sirius red 4B (acid form) with two equivalents of sodium hydroxide. Used as the plasma stain in some trichrome staining methods. It has a role as a histological dye, a fluorochrome, an environmental contaminant and a poison. It contains a Sirius red 4B(2-).
IUPAC name: disodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate
SMILES: O=C(Nc1ccc2c([O-])c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)O)cc2c1)c1ccccc1.[Na+].[Na+]
SELFIES: [O][=C][Branch2][=Branch1][Ring2][N][C][=C][C][=C][C][Branch1][C][O-1][=C][Branch2][Ring2][Ring1][N][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring1][#C][=C][Ring2][Ring2][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1].[Na+1].[Na+1]
InChI: InChI=1S/C29H21N5O8S2.2Na/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39;;/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
Topological polar surface area: 230.0
The molecule is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 2' and 5' and methoxy groups at positions 3, 7, 8 and 4'. It has been isolated from the aerial parts of Mimosa diplotricha. It has a role as a plant metabolite. It is a dihydroxyflavone and a tetramethoxyflavone. It derives from a flavone.
IUPAC name: 2-(2,5-dihydroxy-4-methoxyphenyl)-3,7,8-trimethoxychromen-4-one
SMILES: COc1cc(O)c(-c2oc3c(OC)c(OC)ccc3c(=O)c2OC)cc1O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][#C][O][C][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C19H18O8/c1-23-13-6-5-9-15(22)19(26-4)17(27-16(9)18(13)25-3)10-7-12(21)14(24-2)8-11(10)20/h5-8,20-21H,1-4H3
Topological polar surface area: 104.0
XLogP: 2.6
The molecule is an oxoicosatetraenoic acid having a 12-oxo group; and (5Z)-, (8Z), (10E)- and (14Z)-double bonds. It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12-oxo-ETE(1-).
IUPAC name: (5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoic acid
SMILES: CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C][=Branch1][C][=O][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+
Topological polar surface area: 54.4
XLogP: 5.1
The molecule is an aryl sulfate that is 4-nitrocatechol in which the hydroxy group that is meta to the nitro group has been converted into the corresponding hydrogen sulfate. It is used (commonly as its dipotassium salt) as a chromogenic substrate for sulphatase. It has a role as a chromogenic compound. It is a member of 4-nitrophenols and an aryl sulfate. It derives from a 4-nitrocatechol.
IUPAC name: (2-hydroxy-5-nitrophenyl) hydrogen sulfate
SMILES: O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)O)c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][N]
InChI: InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
Topological polar surface area: 138.0
XLogP: 0.4
The molecule is a phosphatidylcholine 30:0 in which the phosphatidyl acyl groups at positions 1 and 2 are myristoyl (tetradecanoyl) and palmitoyl (hexadecanoyl) respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 30:0, a tetradecanoate ester and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine.
IUPAC name: [(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)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][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][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/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.4
The molecule is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man1GlcNAc2 linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a dolichyl diphosphooligosaccharide and a glucosamine oligosaccharide. It is a conjugate acid of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
IUPAC name: [(3R,4R,5S,6R)-3-acetamido-5-[(2S,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-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)OP(=O)(O)OC1O[C@H](CO)[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](O)[C@H]1N=C(C)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][Ring1][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][C][O][C@H1][Ring2][Ring2][Ring1][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/b27-15+,28-17+,29-19-/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46?,47+/m1/s1
Topological polar surface area: 369.0
XLogP: 0.7
The molecule is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, a 10-hydroxy substituent and an (11S,12S)-epoxy group. It has a role as a human xenobiotic metabolite and an algal metabolite. It is a hepoxilin, an epoxy fatty acid, a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a hepoxilin B3(1-).
IUPAC name: (5Z,8Z)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
SMILES: CCCCC/C=C\C[C@@H]1O[C@H]1C(O)/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][O][C@H1][Ring1][Ring1][C][Branch1][C][O][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17?,18-,20-/m0/s1
Topological polar surface area: 70.1
XLogP: 4.3
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 5-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 5-hydroxypentanoic acid. It is a conjugate acid of an oscr#9(1-).
IUPAC name: 5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][O][O][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring1][#C][O]
InChI: InChI=1S/C11H20O6/c1-7-8(12)6-9(13)11(17-7)16-5-3-2-4-10(14)15/h7-9,11-13H,2-6H2,1H3,(H,14,15)/t7-,8+,9+,11+/m0/s1
Topological polar surface area: 96.2
XLogP: -0.4