introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2, 5 and 7 by hydroxy, methyl and methoxy groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite.
IUPAC name: 1-carboxy-7-methoxy-5-methylnaphthalen-2-olate
SMILES: COc1cc(C)c2ccc([O-])c(C(=O)O)c2c1
SELFIES: [C][O][C][=C][C][Branch1][C][C][=C][C][=C][C][Branch1][C][O-1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][#C]
InChI: InChI=1S/C13H12O4/c1-7-5-8(17-2)6-10-9(7)3-4-11(14)12(10)13(15)16/h3-6,14H,1-2H3,(H,15,16)/p-1
Topological polar surface area: 69.6
XLogP: 3.9
The molecule is a methyl ester resulting from the formal condensation of the carboxy group of ethametsulfuron with methanol. A herbicide used for the control of broad-leaved weeds in oil seed rape and fodder rape. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a diamino-1,3,5-triazine, a N-sulfonylurea, an aromatic ether, a benzoate ester and a methyl ester. It derives from an ethametsulfuron.
IUPAC name: methyl 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate
SMILES: CCOc1nc(=NC)nc(N=C(O)NS(=O)(=O)c2ccccc2C(=O)OC)[nH]1
SELFIES: [C][C][O][C][=N][C][=Branch1][Ring1][=N][C][N][=C][Branch2][Ring1][N][N][=C][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][NH1][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)
Topological polar surface area: 170.0
XLogP: 1.8
The molecule is a dihydroxyanthraquinone compound in which the hydroxy groups are at C-1 and C-2 and which has a bis[(carboxymethyl)amino]methyl substituent at the 3-position. It has a role as a colorimetric reagent. It is a dicarboxylic acid and a dihydroxyanthraquinone.
IUPAC name: 2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid
SMILES: O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
SELFIES: [O][=C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O]
InChI: InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)
Topological polar surface area: 152.0
XLogP: -0.5
The molecule is a purine ribonucleoside 5'-tetraphosphate having adenine as the nucleobase. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-tetraphosphate. It is a conjugate acid of an adenosine 5'-tetraphosphate(5-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 326.0
XLogP: -6.8
The molecule is a medium-chain fatty acid anion that is the conjugate base of nonanoic acid that in methyl ester form has significant nematicidal activity. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a nonanoic acid.
IUPAC name: nonanoate
SMILES: CCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/p-1
Topological polar surface area: 40.1
XLogP: 4.2
The molecule is the open chain form of D-fructose 6-phosphate. It derives from a D-fructose. It is a conjugate acid of a D-fructose 6-phosphate(2-).
IUPAC name: [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
SMILES: O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
Topological polar surface area: 165.0
XLogP: -4.3
The molecule is 3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted at positions 3, 5 and 6 by a 2-norbornen-5-yl group, chlorine, and a sulfonamide group, respectively. A thiazide diuretic, it has been used in the management of hypertension and oedema. It has a role as a diuretic and an antihypertensive agent.
IUPAC name: 3-(2-bicyclo[2.2.1]hept-5-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILES: NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
SELFIES: [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][N][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][N][S][Ring1][S][=Branch1][C][=O][=O]
InChI: InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)
Topological polar surface area: 135.0
XLogP: 2.0
The molecule is a dipeptide obtained from the tetrapeptide Cys-Val-Phe-Met by reduction of the amide carbonyl groups of the Cys and Val residues. It has a role as a peptidomimetic and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILES: CSCC[C@H](N=C(O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch2][Ring2][Ring2][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][=Branch2][N][C][C@@H1][Branch1][C][N][C][S][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H38N4O3S2/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/t17-,18+,19+,20-/m1/s1
Topological polar surface area: 143.0
XLogP: -0.1
The molecule is a sphingoid that is sphingosine having an additional cis-double bond at position 14. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It derives from a sphingosine. It is a conjugate base of a sphinga-4E,14Z-dienine(1+).
IUPAC name: (2S,3R,4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol
SMILES: CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
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]
InChI: InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h4-5,14-15,17-18,20-21H,2-3,6-13,16,19H2,1H3/b5-4-,15-14+/t17-,18+/m0/s1
Topological polar surface area: 66.5
XLogP: 4.4
The molecule is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 6 and 7, a hydroxy group at position 2, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of phenols and a dimethoxybenzene.
IUPAC name: (6S,7S,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILES: COc1cc2c(cc1O)[C@H](c1cc(OC)c(O)c(OC)c1)[C@@H](C)[C@@H](C)C2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C21H26O5/c1-11-6-13-7-17(24-3)16(22)10-15(13)20(12(11)2)14-8-18(25-4)21(23)19(9-14)26-5/h7-12,20,22-23H,6H2,1-5H3/t11-,12-,20-/m0/s1
Topological polar surface area: 68.2
XLogP: 4.5
The molecule is a fluorescein compound having chloro substituents in the 4'- and 5'-positions, methoxy substituents in the 2'- and 7'-positions and a carboxy substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
IUPAC name: 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SMILES: COc1cc2c(c(Cl)c1O)Oc1c(cc(OC)c(O)c1Cl)C21OC(=O)c2ccc(C(=O)O)cc21
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][O][C][=C][Branch1][#C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][Cl][C][Ring2][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Ring1][=N]
InChI: InChI=1S/C23H14Cl2O9/c1-31-13-6-11-19(15(24)17(13)26)33-20-12(7-14(32-2)18(27)16(20)25)23(11)10-5-8(21(28)29)3-4-9(10)22(30)34-23/h3-7,26-27H,1-2H3,(H,28,29)
Topological polar surface area: 132.0
XLogP: 4.1
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a prostaglandin G1.
IUPAC name: 7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoate
SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)[O-])[C@@H]2C[C@H]1OO2)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C@@H1][C][C@H1][Ring1][=C][O][O][Ring1][Branch1][O][O]
InChI: InChI=1S/C20H34O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h12-13,15-19,23H,2-11,14H2,1H3,(H,21,22)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1
Topological polar surface area: 88.0
XLogP: 5.2
The molecule is a glycinyl ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug and an immunosuppressive agent. It derives from a cortisone.
IUPAC name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(diethylamino)acetate
SMILES: CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][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@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1
Topological polar surface area: 104.0
XLogP: 3.1
The molecule is octaanion of precorrin-1 arising from global deprotonation of the carboxy groups. It is a conjugate base of a precorrin-1.
IUPAC name: 3-[(2S,3S,4Z)-8,12,17-tris(2-carboxylatoethyl)-3,7,13,18-tetrakis(carboxylatomethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoate
SMILES: C[C@@]1(CC(=O)[O-])/C2=C/c3[nH]c(c(CCC(=O)[O-])c3CC(=O)[O-])Cc3[nH]c(c(CC(=O)[O-])c3CCC(=O)[O-])Cc3[nH]c(c(CC(=O)[O-])c3CCC(=O)[O-])CC(=N2)[C@H]1CCC(=O)[O-]
SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][/C][=C][/C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O-1][C][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][Branch1][=N][Ring2][Ring2][P][C@H1][Ring2][Branch1][#Branch1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1
Topological polar surface area: 381.0
XLogP: 4.8
The molecule is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (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-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]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: CC[C@H](C)[C@H](N=C(O)CN)C(O)=N[C@@H](C)C(O)=NCC(O)=N[C@@H](Cc1ccc(F)cc1)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][C@H1][Branch1][C][C][C@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][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/C70H111FN18O28/c1-5-33(2)55(87-48(93)27-74)68(113)80-34(3)60(105)76-28-51(96)83-44(25-36-11-13-37(71)14-12-36)66(111)85-40(16-15-38(26-73)116-70-59(104)58(103)57(102)46(32-90)117-70)62(107)78-30-49(94)81-42(18-21-53(98)99)64(109)84-41(17-20-47(75)92)63(108)79-31-52(97)89-24-8-10-45(89)67(112)86-39(9-6-7-23-72)61(106)77-29-50(95)82-43(19-22-54(100)101)65(110)88-56(35(4)91)69(114)115/h11-14,33-35,38-46,55-59,70,90-91,102-104H,5-10,15-32,72-74H2,1-4H3,(H2,75,92)(H,76,105)(H,77,106)(H,78,107)(H,79,108)(H,80,113)(H,81,94)(H,82,95)(H,83,96)(H,84,109)(H,85,111)(H,86,112)(H,87,93)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t33-,34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58-,59+,70+/m0/s1
Topological polar surface area: 751.0
XLogP: -15.6
The molecule is the diethylamine salt of ceruletide. It has a role as a gastrointestinal drug and a diagnostic agent. It contains a ceruletide.
IUPAC name: (3S)-3-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid;N-ethylethanamine
SMILES: CCNCC.CSCC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@@H](N=C(O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@@H]1CCC(O)=N1)[C@@H](C)O)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=N)O
SELFIES: [C][C][N][C][C].[C][S][C][C][C@H1][Branch2][=Branch2][Ring2][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][Branch2][=Branch1][#Branch2][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][C][C][C][Branch1][C][O][=N][Ring1][=Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][O]
InChI: InChI=1S/C58H73N13O21S2.C4H11N/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30;1-3-5-4-2/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91);5H,3-4H2,1-2H3/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+;/m1./s1
Topological polar surface area: 597.0
The molecule is a straight-chain, sixteen-carbon, saturated long-chain fatty acid. It has a role as an EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a hexadecanoate.
IUPAC name: hexadecanoic acid
SMILES: CCCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
Topological polar surface area: 37.3
XLogP: 6.4
The molecule is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding beta-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->2)-beta-D-Galp.
IUPAC name: (2S,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O
SELFIES: [O][C][C@H1][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][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][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)10(25)12(27)17(31-4)33-14-9(24)6(3-21)30-16(29)15(14)34-18-13(28)11(26)8(23)5(2-20)32-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11+,12+,13-,14+,15-,16-,17+,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -5.8
The molecule is a chlorobenzoate carrying the chloro group at position 2. It has a role as a plant metabolite. It is a chlorobenzoate and a 2-halobenzoate. It is a conjugate base of a 2-chlorobenzoic acid.
IUPAC name: 2-chlorobenzoate
SMILES: O=C([O-])c1ccccc1Cl
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
InChI: InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1
Topological polar surface area: 40.1
XLogP: 2.7
The molecule is a glutamic semialdehyde that is L-glutamate 5-semialdehyde in which one of the hydrogens of the amino group has been replaced by an acetyl group. It is a member of acetamides and a glutamic semialdehyde. It derives from a L-glutamic 5-semialdehyde. It is a conjugate acid of a 2-acetamido-5-oxopentanoate.
IUPAC name: (2S)-2-acetamido-5-oxopentanoic acid
SMILES: CC(O)=N[C@@H](CCC=O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch1][C][C][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1
Topological polar surface area: 83.5
XLogP: -1.0
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-heptadecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z)-heptadecenoyl-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] (Z)-heptadec-9-enethioate
SMILES: CCCCCCC/C=C\CCCCCCCC(=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][=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/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h10-11,25-27,31-33,37,48-49H,4-9,12-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b11-10-/t27-,31-,32-,33+,37-/m1/s1
Topological polar surface area: 389.0
XLogP: 1.3
The molecule is a tetracyclic diterpenoid with formula C20H28O2 which exhibits anti-inflammatory, antibacterial, antileishmanial and wound-healing properties. It has a role as an anti-inflammatory agent, an antibacterial agent, an antileishmanial agent, a plant metabolite and a vulnerary. It is a monocarboxylic acid, a tetracyclic diterpenoid and an ent-kaurane diterpenoid.
IUPAC name: (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
SMILES: C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)C2=CC[C@@H]1C3
SELFIES: [C][=C][C][C@@][C][C][C@@H1][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C@@][Ring1][#Branch2][Branch1][C][C][C][Ring1][#C][=C][C][C@@H1][Ring2][Ring1][Ring2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H28O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h6,14-15H,1,4-5,7-12H2,2-3H3,(H,21,22)/t14-,15+,18-,19-,20-/m1/s1
Topological polar surface area: 37.3
XLogP: 4.6
The molecule is a poly(ether) macromolecule that is polyethylene glycol in which one of the terminal hydroxy groups has been converted to the corresponding p-octylphenyl ether. A nonionic, non-denaturing detergent, it is used for solubilising membrane proteins during isolation of membrane-protein complexes. n ~ 8. It has a role as a detergent. It is an aromatic ether, a poly(ethylene glycol) derivative and a hydroxypolyether. It derives from a 4-octylphenol.
IUPAC name: 2-(4-octylphenoxy)ethanol
SMILES: CCCCCCCCc1ccc(OCCO)cc1
SELFIES: [C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-14-13-17/h9-12,17H,2-8,13-14H2,1H3
Topological polar surface area: 29.5
XLogP: 5.0