introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is carrying an additional bromo substituent on the benzene ring at the position ortho to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a cyanotoxin, a carcinogenic agent and a marine metabolite. It is a member of aplysiatoxins, a bromophenol, a cyclic hemiketal, an ether, an organic heterotricyclic compound, a secondary alcohol and a spiroketal.
IUPAC name: (1S,3R,4S,9R,13S,14R)-3-[(2S,5S)-5-(2,4-dibromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
SMILES: CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cc(O)c(Br)cc1Br
SELFIES: [C][O][C@@H1][Branch2][Branch1][#C][C][C][C@H1][Branch1][C][C][C@H1][O][C@@][C][C][Branch2][Ring2][N][O][C][=Branch1][C][=O][C][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][O][C][=Branch1][C][=O][C][C@][Branch1][C][O][Branch1][Branch1][O][Ring2][Ring1][C][C@H1][Branch1][C][C][C][C][Ring2][Ring1][=Branch1][Branch1][C][C][C][C@@H1][Ring2][Ring1][O][C][C][=C][C][Branch1][C][O][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Br]
InChI: InChI=1S/C32H46Br2O10/c1-16(8-9-24(40-7)20-10-23(36)22(34)11-21(20)33)29-18(3)26-14-32(43-29)30(5,6)13-17(2)31(39,44-32)15-28(38)41-25(19(4)35)12-27(37)42-26/h10-11,16-19,24-26,29,35-36,39H,8-9,12-15H2,1-7H3/t16-,17+,18-,19+,24-,25+,26?,29+,31-,32-/m0/s1
Topological polar surface area: 141.0
XLogP: 5.5
The molecule is a member of the class of resolvins that is (5Z,8E,10Z,13Z,15Z,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 7 and 17 (the 7S,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a diol and a hydroxy polyunsaturated fatty acid.
IUPAC name: (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoic acid
SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-13,16-18,20-21,23-24H,2,4,9,14-15,19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+,18-13-/t20-,21-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.0
The molecule is a quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2. It has a role as a dye. It is a member of quinolines, a beta-diketone and an aromatic ketone.
IUPAC name: 2-quinolin-2-ylindene-1,3-dione
SMILES: O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2]
InChI: InChI=1S/C18H11NO2/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-10,16H
Topological polar surface area: 47.0
XLogP: 3.4
The molecule is conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a conjugate base of a (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a tautomer of a (2S)-2-[(R)-1-carboxyethylamino]pentanoate.
IUPAC name: (2S)-2-[[(1R)-1-carboxylatoethyl]azaniumyl]pentanoate
SMILES: CCC[C@H](N[C@H](C)C(=O)[O-])C(=O)O
SELFIES: [C][C][C][C@H1][Branch1][O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1
Topological polar surface area: 96.9
XLogP: -0.3
The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-mannopyranose joined in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-mannose and a N-acetyl-beta-D-glucosamine.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14+/m1/s1
Topological polar surface area: 198.0
XLogP: -4.2
The molecule is a cyclodepsipeptide constructed from Pip, MeVal, Val, MeAsp, MeIle, MeIle, Gly, MeVal, Tyr(Me) and D-Lac residues. It has a role as a fungal metabolite. It is a cyclodepsipeptide and a macrocycle.
IUPAC name: 2-[(3R,6S,9S,15S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
SMILES: CC[C@H](C)C1C(=O)N(C)[C@@H]([C@@H](C)CC)C(O)=NCC(=O)N(C)[C@@H](C(C)C)C(O)=N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N1C
SELFIES: [C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Ring2][=Branch1][O][C]
InChI: InChI=1S/C57H91N9O14/c1-18-34(9)47-49(70)58-30-42(67)62(13)45(32(5)6)50(71)59-39(28-37-23-25-38(79-17)26-24-37)57(78)80-36(11)52(73)66-27-21-20-22-40(66)53(74)63(14)46(33(7)8)51(72)60-44(31(3)4)55(76)61(12)41(29-43(68)69)54(75)65(16)48(35(10)19-2)56(77)64(47)15/h23-26,31-36,39-41,44-48H,18-22,27-30H2,1-17H3,(H,58,70)(H,59,71)(H,60,72)(H,68,69)/t34-,35-,36+,39-,40-,41-,44-,45-,46-,47-,48?/m0/s1
Topological polar surface area: 282.0
XLogP: 5.4
The molecule is a 3-hydroxy-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctanoic acid. It is a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 3-hydroxyoctanoic acid. It is a conjugate acid of a 3-hydroxyoctanoyl-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] 3-hydroxyoctanethioate
SMILES: CCCCCC(O)CC(=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][C][C][C][C][Branch1][C][O][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]
InChI: InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17?,18-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 409.0
XLogP: -4.0
The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor. It has a role as a marine xenobiotic metabolite. It is an anilide and an organosulfonic acid.
IUPAC name: 2-oxo-2-(N-propan-2-ylanilino)ethanesulfonic acid
SMILES: CC(C)N(C(=O)CS(=O)(=O)O)c1ccccc1
SELFIES: [C][C][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
Topological polar surface area: 83.1
XLogP: 0.5
The molecule is a dihydroxy monocarboxylic acid that is dodecanoic acid (lauric acid) in which a hydrogen at position 2 and a hydrogen at position 3 have each been replaced by a hydroxy group. It is a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It is a conjugate acid of a 2,3-dihydroxydodecanoate.
IUPAC name: 2,3-dihydroxydodecanoic acid
SMILES: CCCCCCCCCC(O)C(O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-9-10(13)11(14)12(15)16/h10-11,13-14H,2-9H2,1H3,(H,15,16)
Topological polar surface area: 77.8
XLogP: 3.1
The molecule is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols, a tertiary amino compound and a monoterpenoid indole alkaloid.
IUPAC name: (1S,10S,22R,23R,24S)-16-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14(19),15,17-tetraene-12,20-dione
SMILES: CN1CC[C@]23C(=O)C[C@H]4C(=CCO[C@H]5CC(=O)N(c6cc(O)ccc62)[C@H]3[C@H]54)C1
SELFIES: [C][N][C][C][C@][C][=Branch1][C][=O][C][C@H1][C][=Branch2][Ring2][Branch1][=C][C][O][C@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1][C@H1][Ring2][Ring1][=Branch1][C@H1][Ring1][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][O]
InChI: InChI=1S/C22H24N2O4/c1-23-6-5-22-15-3-2-13(25)8-16(15)24-19(27)10-17-20(21(22)24)14(9-18(22)26)12(11-23)4-7-28-17/h2-4,8,14,17,20-21,25H,5-7,9-11H2,1H3/t14-,17-,20-,21-,22+/m0/s1
Topological polar surface area: 70.1
XLogP: -0.1
The molecule is an organic bromide salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhod-2(1+).
IUPAC name: [9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bromide
SMILES: CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(-c2c3ccc(N(C)C)cc3[o+]c3cc(N(C)C)ccc23)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.[Br-]
SELFIES: [C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][N][Branch1][=C][C][C][=Branch1][C][=O][O][C][O][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][O][C][=C][C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Ring1][=Branch2][=O+1][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][#Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][O][C][O][C][Branch1][C][C][=O][C][C][=Branch1][C][=O][O][C][O][C][Branch1][C][C][=O].[Br-1]
InChI: InChI=1S/C52H59N4O19.BrH/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52;/h10-17,20-23H,18-19,24-31H2,1-9H3;1H/q+1;/p-1
Topological polar surface area: 251.0
The molecule is a disaccharide phosphate consisting of 2-O-(N-acetyl-beta-D-glucosaminyl)ribitol phosphorylated at O-1 of the ribitol residue; a 5-phosphate beta-WTA (Staphylococcus aureus Wall Teichoic Acid) analogue. It is an amino disaccharide and a disaccharide phosphate.
IUPAC name: [(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5-trihydroxypentyl] dihydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H](O)COP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][=Branch2][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C13H26NO13P/c1-5(17)14-9-12(21)11(20)8(3-16)27-13(9)26-7(2-15)10(19)6(18)4-25-28(22,23)24/h6-13,15-16,18-21H,2-4H2,1H3,(H,14,17)(H2,22,23,24)/t6-,7+,8+,9+,10-,11+,12+,13+/m0/s1
Topological polar surface area: 236.0
XLogP: -5.7
The molecule is the cis-isomer of octadec-6-enoic acid, a long-chain fatty acid. It has a role as a plant metabolite. It is a conjugate acid of a petroselinate.
IUPAC name: (Z)-octadec-6-enoic acid
SMILES: CCCCCCCCCCC/C=C\CCCCC(=O)O
SELFIES: [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/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
Topological polar surface area: 37.3
XLogP: 7.3
The molecule is an epsilon-amino acid comprising hexanoic acid carrying an amino substituent at position C-6. Used to control postoperative bleeding, and to treat overdose effects of the thrombolytic agents streptokinase and tissue plasminogen activator. It has a role as an antifibrinolytic drug, a hematologic agent and a metabolite. It is an epsilon-amino acid and an omega-amino fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-aminohexanoate. It is a tautomer of a 6-aminohexanoic acid zwitterion.
IUPAC name: 6-aminohexanoic acid
SMILES: NCCCCCC(=O)O
SELFIES: [N][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
Topological polar surface area: 63.3
XLogP: -3.0
The molecule is the anion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of sphinganine 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sphinganine 1-phosphate.
IUPAC name: [(2S,3R)-2-azaniumyl-3-hydroxyoctadecyl] phosphate
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)([O-])O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/p-1/t17-,18+/m0/s1
Topological polar surface area: 120.0
XLogP: 2.3
The molecule is a lysophosphatidylcholine 17:0 in which the acyl group at position 1 is 1-heptadecanoyl and the hydroxy group at position 2 is unsubstituted. It derives from a heptadecanoic acid.
IUPAC name: [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)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][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][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/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1
Topological polar surface area: 105.0
XLogP: 6.1
The molecule is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
IUPAC name: (3S,4aR,7aR)-3,4a-dimethyl-3-[(7E,9E)-10-phenyldeca-7,9-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILES: C[C@]1(CCCCCC/C=C/C=C/c2ccccc2)C[C@@]2(C)OC(=O)C[C@H]2OO1
SELFIES: [C][C@][Branch2][Ring1][Ring1][C][C][C][C][C][C][/C][=C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O][O][Ring2][Ring1][O]
InChI: InChI=1S/C24H32O4/c1-23(19-24(2)21(27-28-23)18-22(25)26-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h5,7,9-12,14-16,21H,3-4,6,8,13,17-19H2,1-2H3/b7-5+,14-10+/t21-,23+,24-/m1/s1
Topological polar surface area: 44.8
XLogP: 6.0
The molecule is a monoterpenoid that is the acetate ester derivative of geraniol. It has a role as a plant metabolite. It is an acetate ester and a monoterpenoid. It derives from a geraniol.
IUPAC name: [(2E)-3,7-dimethylocta-2,6-dienyl] acetate
SMILES: CC(=O)OC/C=C(\C)CCC=C(C)C
SELFIES: [C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
Topological polar surface area: 26.3
XLogP: 3.5
The molecule is a heteroarenecarbaldehyde in which a formyl group is located at position 6 of 2,3-dihydro-1,4-benzodioxine. It is a heteroarenecarbaldehyde and a benzodioxine.
IUPAC name: 2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
SMILES: O=Cc1ccc2c(c1)OCCO2
SELFIES: [O][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
InChI: InChI=1S/C9H8O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6H,3-4H2
Topological polar surface area: 35.5
XLogP: 1.0
The molecule is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It has a role as a bacterial metabolite. It is an aldehyde, a disaccharide derivative, an enone, a macrolide antibiotic, a monosaccharide derivative and a leucomycin. It derives from a tylactone. It is a conjugate base of a macrocin(1+).
IUPAC name: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][=C][/C@@H1][Ring2][Ring2][S][C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C]
InChI: InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1
Topological polar surface area: 250.0
XLogP: 0.4
The molecule is a very long-chain omega-6 fatty acid that is tetratriacontapentaenoic acid having five double bonds located at positions 16, 19, 22, 25 and 28 (the 16Z,19Z,22Z,25Z,28Z-isomer). It is a tetratriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoate.
IUPAC name: (16Z,19Z,22Z,25Z,28Z)-tetratriaconta-16,19,22,25,28-pentaenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-33H2,1H3,(H,35,36)/b7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 37.3
XLogP: 12.4
The molecule is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0).
IUPAC name: [(2R,3S,4S,5S,6S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S)-3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecoxy]-oxidophosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=N[C@@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O-1][=N][C@@H1][Branch2][#Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O][C@H1][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C60H117NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(63)59(77)61-39(43(64)40(62)35-33-31-29-27-25-16-14-12-10-8-6-4-2)37-82-88(78,79)87-58-54(75)50(71)49(70)53(74)57(58)85-60-55(76)45(66)44(65)42(84-60)38-83-89(80,81)86-56-51(72)47(68)46(67)48(69)52(56)73/h39-58,60,62-76H,3-38H2,1-2H3,(H,61,77)(H,78,79)(H,80,81)/p-2/t39-,40?,41?,42+,43-,44+,45-,46?,47-,48+,49+,50+,51+,52+,53-,54+,55-,56?,57+,58+,60-/m0/s1
Topological polar surface area: 468.0
XLogP: 5.9
The molecule is an acetylenic compound that is dodecane carrying a triple bond at position 10 and a hydroxy group at position 1 respectively. It has a role as a metabolite. It is an acetylenic compound and a primary alcohol.
IUPAC name: dodec-10-yn-1-ol
SMILES: CC#CCCCCCCCCCO
SELFIES: [C][C][#C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,4-12H2,1H3
Topological polar surface area: 20.2
XLogP: 4.8