introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydroxychrysene that is chrysene in which the hydrogen at position 2 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite and a xenoestrogen.
IUPAC name: chrysen-2-ol
SMILES: Oc1ccc2c(ccc3c4ccccc4ccc23)c1
SELFIES: [O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring1][#Branch2][=C][Ring2][Ring1][C]
InChI: InChI=1S/C18H12O/c19-14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17/h1-11,19H
Topological polar surface area: 20.2
XLogP: 5.2
The molecule is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of adipic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of an adipate(1-).
IUPAC name: hexanedioate
SMILES: O=C([O-])CCCCC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2
Topological polar surface area: 80.3
XLogP: 1.4
The molecule is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexacosanoic (cerotic) acid.. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hexacosanoic acid. It is a conjugate acid of a hexacosanoyl-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] hexacosanethioate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=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][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][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/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1
Topological polar surface area: 389.0
XLogP: 7.1
The molecule is a member of the class of benzaldehydes carrying a diethylamino substituent at position 4. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a member of benzaldehydes, a tertiary amino compound and an aromatic amine.
IUPAC name: 4-(diethylamino)benzaldehyde
SMILES: CCN(CC)c1ccc(C=O)cc1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]
InChI: InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
Topological polar surface area: 20.3
XLogP: 2.5
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,4aS,7aS)-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-/m0/s1
Topological polar surface area: 44.8
XLogP: 6.0
The molecule is an organosulfonate oxoanion that is the conjugate base of torvanol A hydrogen sulfate. It is a conjugate base of a torvanol A hydrogen sulfate.
IUPAC name: [(3R,4S)-3-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl] sulfate
SMILES: COc1ccc2c(c1)[C@@H](OS(=O)(=O)O)[C@H](c1cc(/C=C/C(=O)[O-])cc(OC)c1O)CO2
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Ring1][#Branch1][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O-1][=C][C][Branch1][Ring1][O][C][=C][Ring1][=N][O][C][O][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/p-1/b6-3+/t15-,20+/m0/s1
Topological polar surface area: 160.0
XLogP: 1.6
The molecule is a fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
IUPAC name: (4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]-1,3-dihydroindene-2-carbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: C[C@H](N=C(O)C1(N=C(O)CN)Cc2ccccc2C1)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C@H1][Branch2][Ring1][N][N][=C][Branch1][C][O][C][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C74H110N18O28/c1-37(83-73(118)74(91-52(96)31-77)28-40-13-6-7-14-41(40)29-74)63(108)79-32-55(99)86-48(27-39-11-4-3-5-12-39)69(114)88-44(18-17-42(30-76)119-72-62(107)61(106)60(105)50(36-93)120-72)65(110)81-34-53(97)84-46(20-23-57(101)102)67(112)87-45(19-22-51(78)95)66(111)82-35-56(100)92-26-10-16-49(92)70(115)89-43(15-8-9-25-75)64(109)80-33-54(98)85-47(21-24-58(103)104)68(113)90-59(38(2)94)71(116)117/h3-7,11-14,37-38,42-50,59-62,72,93-94,105-107H,8-10,15-36,75-77H2,1-2H3,(H2,78,95)(H,79,108)(H,80,109)(H,81,110)(H,82,111)(H,83,118)(H,84,97)(H,85,98)(H,86,99)(H,87,112)(H,88,114)(H,89,115)(H,90,113)(H,91,96)(H,101,102)(H,103,104)(H,116,117)/t37-,38+,42+,43-,44-,45-,46-,47-,48-,49-,50+,59-,60-,61-,62+,72+/m0/s1
Topological polar surface area: 751.0
XLogP: -15.6
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z)-octadeca-6,9-dienoyl]oxypropyl] (6Z,9Z)-octadeca-6,9-dienoate
SMILES: CCCCCCCC/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\CCCCCCCC
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@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][C][C]
InChI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,23-26,39H,3-16,21-22,27-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-,25-23-,26-24-/t39-/m1/s1
Topological polar surface area: 134.0
XLogP: 9.2
The molecule is a hydroxy fatty acid anion that is the conjugate base of 11-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a medium-chain fatty acid anion and an (omega-1)-hydroxy fatty acid anion. It derives from a dodecanoate. It is a conjugate base of an 11-hydroxylauric acid.
IUPAC name: 11-hydroxydodecanoate
SMILES: CC(O)CCCCCCCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H24O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1
Topological polar surface area: 60.4
XLogP: 3.9
The molecule is an enyne that is (4E,15Z,28E)-dotriaconta-4,15,28-triene-1,31-diyne substituted by hydroxy groups at positions 3 and 30 (the 3R,30R-stereoiosmer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.
IUPAC name: (3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol
SMILES: C#C[C@H](O)/C=C/CCCCCCCCC/C=C\CCCCCCCCCCC/C=C/[C@@H](O)C#C
SELFIES: [C][#C][C@H1][Branch1][C][O][/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@@H1][Branch1][C][O][C][#C]
InChI: InChI=1S/C32H52O2/c1-3-31(33)29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)4-2/h1-2,5,7,27-34H,6,8-26H2/b7-5-,29-27+,30-28+/t31-,32-/m0/s1
Topological polar surface area: 40.5
XLogP: 10.9
The molecule is a pyranobenzodioxin obtained by formal cyclocodensation between syringylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of coumarins, a dimethoxybenzene, a member of phenols, a primary alcohol, a lignan and a pyranobenzodioxin. It derives from an esculetin and a 2,6-dimethoxyphenol.
IUPAC name: 2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one
SMILES: COc1cc(C2Oc3cc4ccc(=O)oc4cc3OC2CO)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][O][C][=C][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][=C][Ring1][O][O][C][Ring1][#C][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C20H18O8/c1-24-15-6-11(7-16(25-2)19(15)23)20-17(9-21)26-14-8-12-10(5-13(14)28-20)3-4-18(22)27-12/h3-8,17,20-21,23H,9H2,1-2H3
Topological polar surface area: 104.0
XLogP: 2.1
The molecule is a branched amino hexasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminylresidues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl attached at the 3-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-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](CO)O[C@@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](N=C(C)O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]4O)O[C@@H]3CO)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](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][Branch2][=Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][=Branch1][C][O][C@H1][C@H1][Branch2][Ring1][Ring2][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@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][O][C@@H1][Ring2][Ring1][P][C][O][C@@H1][Ring2][Ring2][=N][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][C][O]
InChI: InChI=1S/C40H68N2O29/c1-9-19(49)25(55)27(57)38(61-9)68-31-18(42-12(4)48)37(69-32-22(52)14(6-44)63-35(60)29(32)59)66-16(8-46)30(31)67-40-34(71-39-28(58)26(56)20(50)10(2)62-39)33(23(53)15(7-45)65-40)70-36-17(41-11(3)47)24(54)21(51)13(5-43)64-36/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,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-/m0/s1
Topological polar surface area: 483.0
XLogP: -10.1
The molecule is conjugate base of erythro-5-phosphonooxy-L-lysine in which the carboxy and phospho groups are anionic and both primary amino groups are cationic; major species at pH 7.3. It is a conjugate base of an erythro-5-phosphonooxy-L-lysine.
IUPAC name: (2S,5R)-2,6-bis(azaniumyl)-5-phosphonatooxyhexanoate
SMILES: NC[C@@H](CC[C@H](N)C(=O)[O-])OP(=O)(O)O
SELFIES: [N][C][C@@H1][Branch1][N][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5+/m1/s1
Topological polar surface area: 168.0
XLogP: -7.1
The molecule is a homoflavonoid glycoside that is ophioglonol attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside, a hydroxy homoflavonoid and a monosaccharide derivative. It derives from an ophioglonol.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(hydroxymethyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(CO)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
SELFIES: [O][=C][C][Branch1][Ring1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][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][C][Branch1][C][O][=C][Ring2][Ring1][P][Ring2][Ring1][Ring1]
InChI: InChI=1S/C22H22O12/c23-6-10-17(28)16-13(27)4-9(32-22-20(31)19(30)18(29)15(7-24)34-22)5-14(16)33-21(10)8-1-2-11(25)12(26)3-8/h1-5,15,18-20,22-27,29-31H,6-7H2/t15-,18-,19+,20-,22-/m1/s1
Topological polar surface area: 207.0
XLogP: -0.4
The molecule is a medium-chain fatty alcohol that is (E)-non-2-en-1-ol which is substituted with an oxo group at position 4. It has a role as a mouse metabolite. It is a medium-chain primary fatty alcohol, an enone and a primary allylic alcohol.
IUPAC name: (E)-1-hydroxynon-2-en-4-one
SMILES: CCCCCC(=O)/C=C/CO
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][/C][=C][/C][O]
InChI: InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7,10H,2-4,6,8H2,1H3/b7-5+
Topological polar surface area: 37.3
XLogP: 1.4
The molecule is a sesquiterpene that consists of cyclohexa-1,3-diene bearing a methyl substituent at position 1 and an (S)-1,2,2-trimethylcyclopent-1-yl group at position 4. It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.
IUPAC name: 1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-1,3-diene
SMILES: CC1=CC=C([C@@]2(C)CCCC2(C)C)CC1
SELFIES: [C][C][=C][C][=C][Branch1][#C][C@@][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][C][Ring1][=C]
InChI: InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3/t15-/m1/s1
Topological polar surface area: 0.0
XLogP: 4.8
The molecule is a member of the class of agrocinopines that consists of sucrose and L-arabinose units joined via a phosphodiester linkage between position 4(F) of sucrose and position 2 of arabinose. It has a role as a plant metabolite. It derives from a sucrose and a L-arabinopyranose.
IUPAC name: [(2R,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] [(3R,4S,5S)-2,4,5-trihydroxyoxan-3-yl] hydrogen phosphate
SMILES: O=P(O)(O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@H]1C(O)OC[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@@][Branch1][Ring1][C][O][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][O][C@H1][C][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O]
InChI: InChI=1S/C17H31O18P/c18-1-6-9(23)10(24)11(25)16(31-6)33-17(4-20)14(26)12(7(2-19)32-17)34-36(28,29)35-13-8(22)5(21)3-30-15(13)27/h5-16,18-27H,1-4H2,(H,28,29)/t5-,6+,7+,8-,9+,10-,11+,12+,13+,14-,15?,16+,17-/m0/s1
Topological polar surface area: 295.0
XLogP: -6.9
The molecule is a phosphoglycerate obtained by deprotonation of the carboxy group and one of the phosphate OH groups of 3-phosphoglyceric acid. It is a phosphoglycerate and a 3-phosphoglycerate. It is a conjugate base of a 3-phosphoglyceric acid. It is a conjugate acid of a 3-phosphoglycerate(3-).
IUPAC name: 2-hydroxy-3-[hydroxy(oxido)phosphoryl]oxypropanoate
SMILES: O=C([O-])C(O)COP(=O)([O-])O
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-2
Topological polar surface area: 130.0
XLogP: -2.0
The molecule is an organic heteropentacyclic compound that is coronaridine in which the hydrogen of the indole moiety that is para- to the indole nitrogen has been replaced by a hydroxy group. It has a role as a plant metabolite and a phytoestrogen. It is an organic heteropentacyclic compound, a monoterpenoid indole alkaloid, a methyl ester, a tertiary amino compound, a secondary amino compound and an alkaloid ester. It derives from a (-)-coronaridine. It is a conjugate base of a 10-hydroxycoronaridine(1+).
IUPAC name: methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILES: CC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccc(O)cc45)[C@](C(=O)OC)(C2)[C@H]13
SELFIES: [C][C][C@H1][C][C@H1][C][N][C][C][C][=C][Branch1][#C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][Branch1][C][Ring2][Ring1][Branch1][C@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2]
InChI: InChI=1S/C21H26N2O3/c1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-23(11-12)19(13)21)16-9-14(24)4-5-17(16)22-18/h4-5,9,12-13,19,22,24H,3,6-8,10-11H2,1-2H3/t12-,13+,19+,21-/m1/s1
Topological polar surface area: 65.6
XLogP: 3.2
The molecule is a 3-chloroalanine that has S configutation at the chiral centre. It has a role as an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor. It is a D-alanine derivative and a 3-chloroalanine. It is an enantiomer of a 3-chloro-L-alanine. It is a tautomer of a 3-chloro-D-alanine zwitterion.
IUPAC name: (2S)-2-amino-3-chloropropanoic acid
SMILES: N[C@H](CCl)C(=O)O
SELFIES: [N][C@H1][Branch1][Ring1][C][Cl][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1
Topological polar surface area: 63.3
XLogP: -2.8
The molecule is a glycotetraosylceramide in which a linear beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->-4)-beta-D-Gal-(1->4)-beta-D-Glc tetrasaccharide unit is linked glycosidically to a (3R,4E)-3-hydroxy-2-(pentacosanoylamino)octadec-4-en-1-yl ceramide group. It is a glycotetraosylceramide and a N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide.
IUPAC name: (Z)-N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
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][Branch1][C][O][=N][C@@H1][Branch2][#Branch1][#Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring2][#C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][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][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C68H124N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-59(83)57(81)62(50(42-73)89-66)91-67-60(84)58(82)63(51(43-74)90-67)92-68-61(85)64(55(79)49(41-72)88-68)93-65-53(69-45(3)75)56(80)54(78)48(40-71)87-65/h18-19,36,38,46-51,53-68,71-74,76,78-85H,4-17,20-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b19-18-,38-36+/t46-,47+,48+,49+,50+,51+,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66+,67-,68+/m0/s1
Topological polar surface area: 395.0
XLogP: 8.8