introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a long chain fatty alcohol that is hexadecane substituted by a hydroxy group at position 1. It has a role as a human metabolite and an algal metabolite. It is a long-chain primary fatty alcohol and a fatty alcohol 16:0.
IUPAC name: hexadecan-1-ol
SMILES: CCCCCCCCCCCCCCCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
Topological polar surface area: 20.2
XLogP: 7.3
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#29-CoA; major species at pH 7.3. It is a conjugate base of an oscr#29-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptadec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][Branch2][O][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-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][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][#Branch2][O]
InChI: InChI=1S/C44H76N7O21P3S/c1-29-30(52)24-31(53)43(69-29)66-22-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-34(55)76-23-21-46-33(54)19-20-47-41(58)38(57)44(2,3)26-68-75(64,65)72-74(62,63)67-25-32-37(71-73(59,60)61)36(56)42(70-32)51-28-50-35-39(45)48-27-49-40(35)51/h16,18,27-32,36-38,42-43,52-53,56-57H,4-15,17,19-26H2,1-3H3,(H,46,54)(H,47,58)(H,62,63)(H,64,65)(H2,45,48,49)(H2,59,60,61)/p-4/b18-16+/t29-,30+,31+,32+,36+,37+,38-,42+,43+/m0/s1
Topological polar surface area: 459.0
XLogP: 0.1
The molecule is a homoflavonoid glycoside that is ophioglonol attached to a beta-D-glucopyranosyl residue at position 4' 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 hydroxy homoflavonoid, a homoflavonoid glycoside, a beta-D-glucoside and a monosaccharide derivative. It derives from an ophioglonol.
IUPAC name: 5,7-dihydroxy-3-(hydroxymethyl)-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES: O=c1c(CO)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][Ring1][C][O][=C][Branch2][Ring2][Ring2][C][=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][Branch1][C][O][=C][Ring2][Ring1][Ring1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][P][Ring1][Branch2]
InChI: InChI=1S/C22H22O12/c23-6-10-17(28)16-12(27)4-9(25)5-14(16)32-21(10)8-1-2-13(11(26)3-8)33-22-20(31)19(30)18(29)15(7-24)34-22/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 dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of heme d trans-diol. It is a conjugate base of a heme d trans-diol.
IUPAC name: 3-[(17R,18R)-18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;iron
SMILES: C=CC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)[C@@](C)(O)[C@@]4(O)CCC(=O)[O-])c(CCC(=O)[O-])c3C.[Fe]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][N-1][C][Branch2][Branch1][Ring2][C][=C][N][=C][Branch2][Ring1][Branch2][C][=C][N-1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][=C][C@@][Branch1][C][C][Branch1][C][O][C@@][Ring2][Ring1][Ring1][Branch1][C][O][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring2][Ring2][C].[Fe]
InChI: InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/p-4/t33-,34-;/m1./s1
Topological polar surface area: 147.0
The molecule is an organic cation resulting from the protonation of the amino group of validoxylamine A; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a validoxylamine A.
IUPAC name: [(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium
SMILES: OCC1=C[C@H]([NH2+][C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C][=C][C@H1][Branch2][Ring1][Branch1][NH2+1][C@H1][C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/p+1/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1
Topological polar surface area: 178.0
XLogP: -4.1
The molecule is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, cyclohexylalanyl, (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)-2-[(2-aminoacetyl)amino]-5-methylhexanoyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]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)CC[C@H](N=C(O)CN)C(O)=N[C@@H](C)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][Branch1][C][C][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][#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/C71H120N18O28/c1-35(2)15-17-43(81-50(93)29-74)65(109)80-36(3)61(105)76-30-53(96)84-46(27-38-11-6-5-7-12-38)68(112)86-41(18-16-39(28-73)116-71-60(104)59(103)58(102)48(34-90)117-71)63(107)78-32-51(94)82-44(20-23-55(98)99)66(110)85-42(19-22-49(75)92)64(108)79-33-54(97)89-26-10-14-47(89)69(113)87-40(13-8-9-25-72)62(106)77-31-52(95)83-45(21-24-56(100)101)67(111)88-57(37(4)91)70(114)115/h35-48,57-60,71,90-91,102-104H,5-34,72-74H2,1-4H3,(H2,75,92)(H,76,105)(H,77,106)(H,78,107)(H,79,108)(H,80,109)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,110)(H,86,112)(H,87,113)(H,88,111)(H,98,99)(H,100,101)(H,114,115)/t36-,37+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1
Topological polar surface area: 751.0
XLogP: -14.2
The molecule is a nitrile that is propionitrile in which one of the methyl hydrogens has been replaced by a phenyl group. It is a nitrile and a member of benzenes. It derives from an acetonitrile.
IUPAC name: 3-phenylpropanenitrile
SMILES: N#CCCc1ccccc1
SELFIES: [N][#C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
Topological polar surface area: 23.8
XLogP: 1.7
The molecule is a cyclic ketone consisting of cyclohex-3-en-1-one substituted at position 5 by a carboxy group and position 6 by an amino group. It is a beta-amino acid and a cyclic ketone. It is a tautomer of a 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.
IUPAC name: 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
SMILES: NC1C(=O)CC=CC1C(=O)O
SELFIES: [N][C][C][=Branch1][C][=O][C][C][=C][C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)
Topological polar surface area: 80.4
XLogP: -2.5
The molecule is an alpha-amino-acid cation that is the conjugate acid of L-canavanine; major species at pH 7.3. It is a conjugate acid of a L-canavanine and a L-canavanine zwitterion.
IUPAC name: (2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate
SMILES: N=C(N)NOCC[C@H]([NH3+])C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][O][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1
Topological polar surface area: 143.0
XLogP: -3.4
The molecule is a galacturonate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of an aldehydo-D-galacturonic acid.
IUPAC name: (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILES: O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]
SELFIES: [O][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1
Topological polar surface area: 138.0
XLogP: -1.9
The molecule is a semisynthetic monoterpene glycoside obtained by acetylation of the 6'-position of the natural product paeoniflorin. It has a role as an anti-inflammatory agent and an anti-allergic agent. It is a beta-D-glucoside, a bridged compound, a cyclic acetal, a lactol, a monoterpene glycoside, a benzoate ester, an acetate ester, an O-acyl carbohydrate and a semisynthetic derivative. It derives from a paeoniflorin.
IUPAC name: [(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@]23C[C@@H]4[C@@]2(COC(=O)c2ccccc2)[C@H]2O[C@]4(O)C[C@]3(C)O2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring2][O][O][C@][C][C@@H1][C@@][Ring1][Ring2][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][O][C@][Ring1][#C][Branch1][C][O][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][O][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C25H30O12/c1-12(26)32-9-14-16(27)17(28)18(29)20(34-14)35-25-8-15-23(25,11-33-19(30)13-6-4-3-5-7-13)21-36-22(25,2)10-24(15,31)37-21/h3-7,14-18,20-21,27-29,31H,8-11H2,1-2H3/t14-,15-,16-,17+,18-,20+,21-,22+,23+,24-,25+/m1/s1
Topological polar surface area: 170.0
XLogP: -1.0
The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a 4-hydroxyphenyl group at position 3, hydroxy groups at positions 1, 7 and 8 and a methoxy group at position 4. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is a member of dibenzofurans, a polyphenol and an aromatic ether.
IUPAC name: 3-(4-hydroxyphenyl)-4-methoxydibenzofuran-1,7,8-triol
SMILES: COc1c(-c2ccc(O)cc2)cc(O)c2c1oc1cc(O)c(O)cc12
SELFIES: [C][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Ring1][=C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][O]
InChI: InChI=1S/C19H14O6/c1-24-18-11(9-2-4-10(20)5-3-9)6-15(23)17-12-7-13(21)14(22)8-16(12)25-19(17)18/h2-8,20-23H,1H3
Topological polar surface area: 103.0
XLogP: 3.8
The molecule is a dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C36H45NO18 originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and a human xenobiotic metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrocyclic lactone, an organic heteropentacyclic compound and a pyridine alkaloid.
IUPAC name: [(1S,3R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)(O)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][C][O][C@@][Ring1][=Branch2][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch1][#C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O][C][Branch1][C][C][=O][C@][Ring2][Ring1][#C][Branch1][C][C][O]
InChI: InChI=1S/C36H45NO18/c1-16(38)48-15-35-28(52-19(4)41)24(43)27-34(8,47)36(35)26(51-18(3)40)23(25(50-17(2)39)29(35)53-20(5)42)33(7,55-36)14-49-30(44)21-10-9-13-37-22(21)11-12-32(6,46)31(45)54-27/h9-10,13,23-29,43,46-47H,11-12,14-15H2,1-8H3/t23-,24+,25-,26-,27+,28+,29-,32?,33+,34+,35+,36+/m1/s1
Topological polar surface area: 267.0
XLogP: -1.0
The molecule is an allaric acid anion that is the dianion resulting from the deprotonation of both the carboxy groups of allaric acid. It is a conjugate base of an allarate(1-).
IUPAC name: (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
SMILES: O=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4+
Topological polar surface area: 161.0
XLogP: -1.8
The molecule is a monocarboxylic acid that is N-hydroxyglycine in which the hydrogen attached to the nitrogen is replaced by a formyl group. It was originally isolated from cultures of Penicillium frequentans. It has a role as a teratogenic agent, an antineoplastic agent, an antimicrobial agent and a Penicillium metabolite. It is a monocarboxylic acid, a N-hydroxy-alpha-amino-acid and an aldehyde.
IUPAC name: 2-[formyl(hydroxy)amino]acetic acid
SMILES: O=CN(O)CC(=O)O
SELFIES: [O][=C][N][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)
Topological polar surface area: 77.8
XLogP: -1.2
The molecule is a nucleoside analogue having methyl (2S)-4-(4,6-dimethyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)-2-[(methoxycarbonyl)amino]butanoate as the modified nucleobase. It is a nucleoside analogue, a methyl ester and a carbamate ester. It derives from a guanosine.
IUPAC name: methyl (2S)-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate
SMILES: COC(=O)[C@H](CCc1c(C)nc2n(C)c3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n12)N=C(O)OC
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch2][Branch1][C][C][C][C][=C][Branch1][C][C][N][=C][N][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2][N][=C][Branch1][C][O][O][C]
InChI: InChI=1S/C21H28N6O9/c1-9-11(6-5-10(19(32)34-3)24-21(33)35-4)27-17(31)13-16(25(2)20(27)23-9)26(8-22-13)18-15(30)14(29)12(7-28)36-18/h8,10,12,14-15,18,28-30H,5-7H2,1-4H3,(H,24,33)/t10-,12+,14+,15+,18+/m0/s1
Topological polar surface area: 191.0
XLogP: -0.5
The molecule is the cationic form of a C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of 1,3-benzoxazoles, a cyanine dye and a benzoxazolium ion.
IUPAC name: (2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole
SMILES: CCN1C(=CC=CC=CC=Cc2[o+]c3ccccc3n2CC)Oc2ccccc21
SELFIES: [C][C][N][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][C][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O]
InChI: InChI=1S/C25H25N2O2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19H,3-4H2,1-2H3/q+1
Topological polar surface area: 29.5
XLogP: 6.5
The molecule is a steroid glucuronide anion that is the conjugate base of 17-epiestriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 17-epiestriol 3-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17S)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][Ring1][C][C][C@H1][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23-,24+/m1/s1
Topological polar surface area: 160.0
XLogP: 1.5
The molecule is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as hexadecanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 36:0(1-).
IUPAC name: [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyicosyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][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][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H84NO11P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-35(44)34(33-53-55(51,52)54-42-40(49)38(47)37(46)39(48)41(42)50)43-36(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h34-35,37-42,44,46-50H,3-33H2,1-2H3,(H,43,45)(H,51,52)/p-1/t34-,35+,37?,38-,39+,40+,41+,42?/m0/s1
Topological polar surface area: 209.0
XLogP: 10.6
The molecule is an oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one which is substituted by methylenedioxy grups at the 1,2 and 9,10 positions. Compared with liriodenine, which lacks the 9,10-methylenedioxy group, cassameridine displays only moderate antifungal activity. It has a role as a plant metabolite. It is an organic heterohexacyclic compound, a cyclic acetal, a cyclic ketone, an organonitrogen heterocyclic compound and an oxoaporphine alkaloid.
IUPAC name: 5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2,4(8),9,12,14,16,18(22)-octaen-11-one
SMILES: O=C1c2cc3c(cc2-c2c4c(cc5ccnc1c25)OCO4)OCO3
SELFIES: [O][=C][C][=C][C][=C][Branch2][Ring1][N][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=C][=C][C][=C][C][=N][C][Ring1][S][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][O][Ring1][N][O][C][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C18H9NO5/c20-17-10-5-12-11(21-6-22-12)4-9(10)15-14-8(1-2-19-16(14)17)3-13-18(15)24-7-23-13/h1-5H,6-7H2
Topological polar surface area: 66.9
XLogP: 3.2
The molecule is a methanesulfonate salt, a pyrrolidinone and an organic heterotricyclic compound. It has a role as a fluorochrome. It contains a triethylammonium ion and an Alexa Fluor 430(1-).
IUPAC name: [9-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonate;triethylazanium
SMILES: CC1(C)C=C(CS(=O)(=O)O)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O.CCN(CC)CC
SELFIES: [C][C][Branch1][C][C][C][=C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][C][=O][O][C][=Ring1][O][C][=C][Ring1][#C][N][Ring2][Ring1][=Branch2][C][C][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O].[C][C][N][Branch1][Ring1][C][C][C][C]
InChI: InChI=1S/C26H27F3N2O9S.C6H15N/c1-25(2)13-15(14-41(36,37)38)16-10-17-18(26(27,28)29)11-24(35)39-20(17)12-19(16)30(25)9-5-3-4-6-23(34)40-31-21(32)7-8-22(31)33;1-4-7(5-2)6-3/h10-13H,3-9,14H2,1-2H3,(H,36,37,38);4-6H2,1-3H3
Topological polar surface area: 163.0
The molecule is a natural product found in Albophoma yamanashiensis. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heterooctacyclic compound, an epoxide, a tertiary alcohol and a cyclic acetal.
IUPAC name: (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol
SMILES: CC(C)=CCc1cccc2[nH]c3c(c12)C[C@@H]1CC[C@@]2(O)[C@@]45O[C@@H]4[C@@H]4O[C@H](C=C(C)C)OC(C)(C)[C@H]4O[C@H]5CC[C@]2(C)[C@@]31C
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@@H1][C][C][C@@][Branch1][C][O][C@@][O][C@@H1][Ring1][Ring1][C@@H1][O][C@H1][Branch1][#Branch1][C][=C][Branch1][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][N][O][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@@][Ring2][Ring1][#C][Ring2][Ring1][O][C]
InChI: InChI=1S/C37H49NO5/c1-20(2)12-13-22-10-9-11-25-28(22)24-19-23-14-17-36(39)34(7,35(23,8)30(24)38-25)16-15-26-37(36)32(43-37)29-31(40-26)33(5,6)42-27(41-29)18-21(3)4/h9-12,18,23,26-27,29,31-32,38-39H,13-17,19H2,1-8H3/t23-,26-,27-,29+,31-,32+,34+,35+,36-,37-/m0/s1
Topological polar surface area: 76.2
XLogP: 6.9