introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a C-glycosyl compound that is (S)-naringenin substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound, a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
IUPAC name: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
SMILES: O=C1C[C@@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][Ring1][=N][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21-/m0/s1
Topological polar surface area: 177.0
XLogP: -0.1
The molecule is a omega-hydroxy fatty acid that is nonacosanoic acid substituted by a hydroxy group at position 29. It derives from a nonacosanoic acid.
IUPAC name: 29-hydroxynonacosanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
SELFIES: [O][=C][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][C][O]
InChI: InChI=1S/C29H58O3/c30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(31)32/h30H,1-28H2,(H,31,32)
Topological polar surface area: 57.5
XLogP: 11.3
The molecule is the aromatic diazonium ion formed from diazotisation of 3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diamine. It has a role as a histological dye.
IUPAC name: 4-(4-diazonio-3-methoxyphenyl)-2-methoxybenzenediazonium
SMILES: COc1cc(-c2ccc([N+]#N)c(OC)c2)ccc1[N+]#N
SELFIES: [C][O][C][=C][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][N+1][#N][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][C][=C][Ring1][S][N+1][#N]
InChI: InChI=1S/C14H12N4O2/c1-19-13-7-9(3-5-11(13)17-15)10-4-6-12(18-16)14(8-10)20-2/h3-8H,1-2H3/q+2
Topological polar surface area: 74.8
XLogP: 4.8
The molecule is an organic chloride salt comprising a choline phosphate cation and chloride anion. It contains a phosphocholine and a chloride.
IUPAC name: trimethyl(2-phosphonooxyethyl)azanium;chloride
SMILES: C[N+](C)(C)CCOP(=O)([O-])O.Cl
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O].[Cl]
InChI: InChI=1S/C5H14NO4P.ClH/c1-6(2,3)4-5-10-11(7,8)9;/h4-5H2,1-3H3,(H-,7,8,9);1H
Topological polar surface area: 66.8
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexane-1-carboxylic acid. It derives from a cyclohexanecarboxylic acid. It is a conjugate acid of a cyclohexane-1-carbonyl-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] cyclohexanecarbothioate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C1CCCCC1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 389.0
XLogP: -3.6
The molecule is a quassinoid isolated from Quassia indica and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a lactone, a triol, a secondary alcohol, an organic heteropentacyclic compound, a quassinoid and a cyclic ketone.
IUPAC name: (1R,4S,5R,8S,9R,10R,11S,12S,13S,16S)-9,12,13-trihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,18-dione
SMILES: CC1=C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]13CO[C@]4(C)[C@@H](OC(=O)[C@@H]41)[C@H](O)[C@@H]32
SELFIES: [C][C][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@][Branch1][C][C][C@H1][Ring1][=Branch2][C][C][=Branch1][C][=O][C@@][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][O][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C19H24O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8-9,11-15,20,22-23H,5-6H2,1-3H3/t8-,9-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1
Topological polar surface area: 113.0
XLogP: -1.7
The molecule is the arenesulfonate oxoanion that is 8-methoxypyrene-1,3,6-trisulfonic acid deprotonated at each of the three sulfonic acid substituents. It is a conjugate base of an 8-methoxypyrene-1,3,6-trisulfonic acid.
IUPAC name: 8-methoxypyrene-1,3,6-trisulfonate
SMILES: COc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43
SELFIES: [C][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Ring2][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=C][Ring1][=Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C17H12O10S3/c1-27-12-6-13(28(18,19)20)9-4-5-11-15(30(24,25)26)7-14(29(21,22)23)10-3-2-8(12)16(9)17(10)11/h2-7H,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3
Topological polar surface area: 206.0
XLogP: 1.0
The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and arachidoyl (icosanoyl) respectively. It has a role as a human metabolite. It derives from an all-cis-8,11,14,17-icosatetraenoic acid and an icosanoic acid.
IUPAC name: [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] icosanoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCCCC
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][C][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20-22,24,26-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,25-23-/t41-,44?,45-,46+,47-,48-,49?/m1/s1
Topological polar surface area: 210.0
XLogP: 11.6
The molecule is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfoglucono-1,5-lactone, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 6-deoxy-6-sulfoglucono-1,5-lactone.
IUPAC name: [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate
SMILES: O=C1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][O][C@H1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=N][O]
InChI: InChI=1S/C6H10O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-/m1/s1
Topological polar surface area: 153.0
XLogP: -3.1
The molecule is a fatty acyl-CoA(4) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoylsulfanyl]ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCC(=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@@H1][C][=Branch1][C][=O][C][=C][C@@H1][Ring1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,13-14,21-24,26,30-32,36,48-49H,4,6,8-12,15-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/b7-5-/t23-,24-,26+,30+,31+,32-,36+/m0/s1
Topological polar surface area: 417.0
XLogP: -2.1
The molecule is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion.
IUPAC name: (2E)-3-ethyl-2-[(2E,4E)-5-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate
SMILES: CC[N+]1=C(C=CC=CC=C2N(C)c3ccc(N=C([O-])CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc21
SELFIES: [C][C][N+1][=C][Branch2][Ring2][Ring1][C][=C][C][=C][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][=C][Branch1][C][O-1][C][I][C][=C][Ring1][O][C][Ring1][#C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][Ring1][=C]
InChI: InChI=1S/C34H36IN3O7S2/c1-7-38-27-16-14-23-24(18-22(46(40,41)42)19-28(23)47(43,44)45)32(27)34(4,5)30(38)12-10-8-9-11-29-33(2,3)25-17-21(36-31(39)20-35)13-15-26(25)37(29)6/h8-19H,7,20H2,1-6H3,(H2-,36,39,40,41,42,43,44,45)/p-1
Topological polar surface area: 167.0
XLogP: 5.1
The molecule is an organic cation obtained by protonation of the amino function of argemonine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of an argemonine.
IUPAC name: 4,5,12,13-tetramethoxy-17-methyl-17-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
SMILES: COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)cc3C(C2)[NH+]1C
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Branch1][Branch1][C][Ring2][Ring1][Ring2][NH1+1][Ring1][#C][C]
InChI: InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1
Topological polar surface area: 41.4
XLogP: 3.3
The molecule is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0).
IUPAC name: [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S)-3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)icosoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(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]1OC1O[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)CCCCCCCCCCCCCCCC
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][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][#Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][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][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][C][C]
InChI: InChI=1S/C64H125NO26P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(67)63(81)65-43(47(68)44(66)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)41-86-92(82,83)91-62-58(79)54(75)53(74)57(78)61(62)89-64-59(80)49(70)48(69)46(88-64)42-87-93(84,85)90-60-55(76)51(72)50(71)52(73)56(60)77/h43-62,64,66-80H,3-42H2,1-2H3,(H,65,81)(H,82,83)(H,84,85)/t43-,44?,45?,46+,47-,48+,49-,50?,51-,52+,53+,54+,55+,56+,57-,58+,59-,60?,61+,62+,64?/m0/s1
Topological polar surface area: 463.0
XLogP: 8.2
The molecule is a gallotannin obtained by acylation of the five hydroxy groups of D-glucose by 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid (a gallic acid dimer). It has a role as a carcinogenic agent and a metabolite. It is a gallotannin, a D-glucoside and a monosaccharide derivative. It derives from a gallic acid.
IUPAC name: [2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
SMILES: O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
SELFIES: [O][=C][Branch2][=C][=Branch2][O][C][C@H1][O][C][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Ring2][=Branch1][O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76?/m1/s1
Topological polar surface area: 778.0
XLogP: 6.2
The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a bromo group at position 6, a methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, an organobromine compound and a semisynthetic derivative. It derives from a harmine. It is a conjugate base of a 6-bromoharminium(1+).
IUPAC name: 6-bromo-7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
SMILES: COc1cc2[nH]c3c(C)nccc3c2cc1Br
SELFIES: [C][O][C][=C][C][NH1][C][=C][Branch1][C][C][N][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=C][Ring1][=C][Br]
InChI: InChI=1S/C13H11BrN2O/c1-7-13-8(3-4-15-7)9-5-10(14)12(17-2)6-11(9)16-13/h3-6,16H,1-2H3
Topological polar surface area: 37.9
XLogP: 4.3
The molecule is the fatty acid ethyl ester of dec-9-enoic acid. It has a role as a metabolite. It derives from a dec-9-enoic acid.
IUPAC name: ethyl dec-9-enoate
SMILES: C=CCCCCCCCC(=O)OCC
SELFIES: [C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3H,1,4-11H2,2H3
Topological polar surface area: 26.3
XLogP: 4.0
The molecule is a 2-hydroxy fatty acid that is the (R)-2-hydroxy derivative of octacosanoic acid. It is a conjugate acid of a (R)-2-hydroxyoctacosanoate.
IUPAC name: (2R)-2-hydroxyoctacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=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@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C28H56O3/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(29)28(30)31/h27,29H,2-26H2,1H3,(H,30,31)/t27-/m1/s1
Topological polar surface area: 57.5
XLogP: 12.9
The molecule is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of hexacosan-1-ol. It is a minor component of barley leaf wax. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a hexacosane.
IUPAC name: hexacosanal
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC=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][=O]
InChI: InChI=1S/C26H52O/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/h26H,2-25H2,1H3
Topological polar surface area: 17.1
XLogP: 12.5
The molecule is a member of the class of isochromanes that is 3,4-dihydroisocoumarin substituted by an acetoxy group at position 4, a methoxy group at position 6 and a pentyl group at position 3. Isolated from Xyris pterygoblephara, it exhibits activity against dermatophyte fungi. It has a role as a metabolite and an antifungal agent. It is a member of isochromanes, an acetate ester and an aromatic ether. It derives from a 3,4-dihydroisocoumarin.
IUPAC name: [(3R,4R)-6-methoxy-1-oxo-3-pentyl-3,4-dihydroisochromen-4-yl] acetate
SMILES: CCCCC[C@H]1OC(=O)c2ccc(OC)cc2[C@H]1OC(C)=O
SELFIES: [C][C][C][C][C][C@H1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@H1][Ring1][=N][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C17H22O5/c1-4-5-6-7-15-16(21-11(2)18)14-10-12(20-3)8-9-13(14)17(19)22-15/h8-10,15-16H,4-7H2,1-3H3/t15-,16-/m1/s1
Topological polar surface area: 61.8
XLogP: 3.6
The molecule is an arsenic oxoanion. It is a conjugate base of an arsonous acid. It is a conjugate acid of an arsonite(2-).
IUPAC name: hydroxyarsinite
SMILES: [O-][AsH]O
SELFIES: [O-1][AsH1][O]
InChI: InChI=1S/AsH2O2/c2-1-3/h1-2H/q-1
Topological polar surface area: 43.3
The molecule is a cholestanoid that is lathosterone bearing an alpha-methyl substituent at position 4. It derives from a hydride of a 5alpha-cholestane.
IUPAC name: (4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][C@H1][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1
Topological polar surface area: 17.1
XLogP: 8.4
The molecule is a tripeptide composed of two L-glutamic acid units and L-isoleucine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-isoleucine.
IUPAC name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](CCC(=O)O)N=C(O)[C@@H](N)CCC(=O)O)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][S][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H27N3O8/c1-3-8(2)13(16(26)27)19-15(25)10(5-7-12(22)23)18-14(24)9(17)4-6-11(20)21/h8-10,13H,3-7,17H2,1-2H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23)(H,26,27)/t8-,9-,10-,13-/m0/s1
Topological polar surface area: 196.0
XLogP: -3.3
The molecule is trianionic form of pyrroloquinoline quinol arising from deprotonation of the three carboxy groups. It is a tricarboxylic acid trianion and a pyrroloquinoline. It is a conjugate base of a pyrroloquinoline quinol. It is a conjugate acid of a pyrroloquinoline quinol(4-).
IUPAC name: 2,7-dicarboxy-4,5-dioxido-6H-pyrrolo[2,3-f]quinoline-9-carboxylate
SMILES: O=C(O)c1cc2c([O-])c([O-])c3[nH]c(C(=O)O)cc(C(=O)[O-])c3c2n1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O-1][=C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][N][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch1]
InChI: InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,16-18H,(H,19,20)(H,21,22)(H,23,24)/p-3
Topological polar surface area: 185.0
XLogP: 2.2
The molecule is a hydrazone obtained by formal condensation of the carbonyl group of 2-hydroxy-3-methoxybenzaldehyde with 2-hydrazinopyridine. It has a role as a chelator. It is a member of phenols, an aromatic ether, a member of pyridines and a hydrazone. It derives from a salicylaldehyde.
IUPAC name: 2-methoxy-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol
SMILES: COc1cccc(/C=N/Nc2ccccn2)c1O
SELFIES: [C][O][C][=C][C][=C][C][Branch1][N][/C][=N][/N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C][O]
InChI: InChI=1S/C13H13N3O2/c1-18-11-6-4-5-10(13(11)17)9-15-16-12-7-2-3-8-14-12/h2-9,17H,1H3,(H,14,16)/b15-9+
Topological polar surface area: 66.7
XLogP: 2.4
The molecule is a chloroalkane that is butane substituted by chloro groups at positions 1,2,3 and 4. It has a role as a human metabolite. It is a chloroalkane and a volatile organic compound.
IUPAC name: 1,2,3,4-tetrachlorobutane
SMILES: ClCC(Cl)C(Cl)CCl
SELFIES: [Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Cl]
InChI: InChI=1S/C4H6Cl4/c5-1-3(7)4(8)2-6/h3-4H,1-2H2
Topological polar surface area: 0.0
XLogP: 2.7
The molecule is allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen. It is a member of ureas and a non-proteinogenic alpha-amino acid. It is a tautomer of a 2-ureidoglycine zwitterion.
IUPAC name: 2-amino-2-(carbamoylamino)acetic acid
SMILES: N=C(O)NC(N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][N][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)
Topological polar surface area: 118.0
XLogP: -4.5