introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a steroid glucosiduronic acid that is 2-methoxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a mouse metabolite. It is a 17-oxo steroid, a beta-D-glucosiduronic acid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 2-methoxyestrone. It is a conjugate acid of a 2-methoxyestrone 3-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
SMILES: COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][Ring1][=Branch1][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C][C@@H1][C@@H1][Ring2][Ring1][Branch1][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1
Topological polar surface area: 143.0
XLogP: 2.0
The molecule is a single-stranded DNA oligonucleotide comprising 2'-deoxyadenosine and 2'-deoxyguanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus.
IUPAC name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O)O3)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Branch1][N][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][#C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][P][C][=Ring2][Ring2][=Branch1][NH1][Ring2][Ring2][O]
InChI: InChI=1S/C20H26N10O12P2/c21-16-14-17(24-5-23-16)29(6-25-14)13-2-9(11(41-13)4-38-43(33,34)35)42-44(36,37)39-3-10-8(31)1-12(40-10)30-7-26-15-18(30)27-20(22)28-19(15)32/h5-13,31H,1-4H2,(H,36,37)(H2,21,23,24)(H2,33,34,35)(H3,22,27,28,32)/t8-,9-,10+,11+,12+,13+/m0/s1
Topological polar surface area: 316.0
XLogP: -5.0
The molecule is a branched amino tetrasaccharide that is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc in which position 3 of the non-terminal 2-acetamido-beta-D-glucopyranoysyl residue has been glycosylated by an alpha-L-fucosyl group (6-deoxy-alpha-L-galactosyl group). It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc.
IUPAC name: N-[(3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](N=C(C)O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][O][C@H1][Branch1][Ring1][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][Ring2][Ring2][Ring1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C28H48N2O20/c1-7-15(35)19(39)21(41)27(45-7)50-24-14(30-9(3)34)26(44-6-12-17(37)18(38)13(25(43)46-12)29-8(2)33)48-11(5-32)23(24)49-28-22(42)20(40)16(36)10(4-31)47-28/h7,10-28,31-32,35-43H,4-6H2,1-3H3,(H,29,33)(H,30,34)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21-,22+,23+,24+,25?,26+,27-,28-/m0/s1
Topological polar surface area: 345.0
XLogP: -8.0
The molecule is an amino acid amide that is L-isoleucine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-isoleucine derivative.
IUPAC name: (2S,3S)-2-amino-3-methylpentanamide
SMILES: CC[C@H](C)[C@H](N)C(=N)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=N][O]
InChI: InChI=1S/C6H14N2O/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t4-,5-/m0/s1
Topological polar surface area: 69.1
XLogP: -0.1
The molecule is an acetate salt obtained by combining histrelin with acetic acid. The amount of acetic acid present can vary and a variable amount of water may be present. Histrelin acetate is used as a subcutaneous hydrogel implant for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent and a gonadotropin releasing hormone agonist. It contains a histrelin.
IUPAC name: acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-(1-benzylimidazol-4-yl)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILES: CC(=O)O.CC(=O)O.CCN=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](Cc1cn(Cc2ccccc2)cn1)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CO)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCC(O)=N1
SELFIES: [C][C][=Branch1][C][=O][O].[C][C][=Branch1][C][=O][O].[C][C][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][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@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][Branch1][C][O][=N][Ring1][=Branch1]
InChI: InChI=1S/C66H86N18O12.2C2H4O2/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47;2*1-2(3)4/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71);2*1H3,(H,3,4)/t47-,48-,49-,50-,51-,52-,53+,54-,55-;;/m0../s1
Topological polar surface area: 524.0
The molecule is an apo carotenoid sesquiterpenoid that is 2-trans-abscisic acid in which the keto group at position 4' has been reduced to the corresponding alcohol. It has a role as an Arabidopsis thaliana metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, an apo carotenoid sesquiterpenoid, a tertiary allylic alcohol and a secondary allylic alcohol.
IUPAC name: (2E,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILES: CC1=CC(O)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O
SELFIES: [C][C][=C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H22O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,12,16,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+
Topological polar surface area: 77.8
XLogP: 1.7
The molecule is a 2,3-diacyl-sn-glycerol in which the acyl groups at positions 2 and 3 are specified as palmitoyl and oleoyl respectively. It derives from a hexadecanoic acid and an oleic acid.
IUPAC name: [(2R)-2-hexadecanoyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC
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][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m1/s1
Topological polar surface area: 72.8
XLogP: 14.2
The molecule is a steroid ester that is betamethasone in which the hydroxy hydrogens at positions 17 and 21 are replaced by propanoyl groups. It is used in combination with calcipotriene hydrate, a synthetic vitamin D analogue, for the topical treatment of plaque psoriasis in adult patients. It has a role as an antipsoriatic. It is a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a propanoate ester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a betamethasone.
IUPAC name: [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILES: CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
SELFIES: [C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][O][C]
InChI: InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
Topological polar surface area: 107.0
XLogP: 3.6
The molecule is a triglyceride in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as palmitoyl. It derives from a hexadecanoic acid and an oleic acid.
IUPAC name: [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/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][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-
Topological polar surface area: 78.9
XLogP: 22.2
The molecule is zwitterionic form of N(5)-[amino(hydroxyimino)methyl]-L-ornithine having an anionic carboxy group and a protonated alpha-amino group. It is a tautomer of a N(5)-[amino(hydroxyimino)methyl]-L-ornithine.
IUPAC name: (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-azaniumylpentanoate
SMILES: N=C(NO)NCCC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][Ring1][N][O][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1
Topological polar surface area: 138.0
XLogP: -3.6
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxytriacontanoyl-CoA [(R)-3-hydroxymelissoyl-CoA]; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-), a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxytriacontanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxytriacontanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][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][=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/C51H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-40,44-46,50,59,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/t39-,40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 421.0
XLogP: 7.6
The molecule is an acetophenone substituted by a sulfooxy group at position 2 and by a hydroxy group at position 4. It has a role as a mouse metabolite. It is a member of acetophenones, an aryl sulfate and a member of phenols.
IUPAC name: (2-acetyl-5-hydroxyphenyl) hydrogen sulfate
SMILES: CC(=O)c1ccc(O)cc1OS(=O)(=O)O
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C8H8O6S/c1-5(9)7-3-2-6(10)4-8(7)14-15(11,12)13/h2-4,10H,1H3,(H,11,12,13)
Topological polar surface area: 109.0
XLogP: 0.3
The molecule is a dihydroxy monocarboxylic acid that is 17-hydroxymyristic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 14-hydroxymyristic acid.
IUPAC name: (3R)-3,14-dihydroxytetradecanoic acid
SMILES: O=C(O)C[C@H](O)CCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C14H28O4/c15-11-9-7-5-3-1-2-4-6-8-10-13(16)12-14(17)18/h13,15-16H,1-12H2,(H,17,18)/t13-/m1/s1
Topological polar surface area: 77.8
XLogP: 3.1
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
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][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C47H97N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-45(51)47(53)48-43(41-57-58(54,55)56-40-39-49(4,5)6)46(52)44(50)37-34-31-28-26-25-27-30-33-36-42(2)3/h42-46,50-52H,7-41H2,1-6H3,(H-,48,53,54,55)/t43-,44+,45?,46-/m0/s1
Topological polar surface area: 148.0
XLogP: 14.9
The molecule is an organic heterohexacyclic compound with antiviral and antibiotic properties that is isolated from Amauroascus aureus. It has a role as a fungal metabolite and an antiviral agent. It is an organic heterohexacyclic compound, an oxacycle, an organic disulfide, a delta-lactam, an organosulfur heterocyclic compound, an acetate ester, a secondary alcohol, an organonitrogen heterocyclic antibiotic and an organooxygen heterocyclic antibiotic.
IUPAC name: [(1R,4S,5S,12R,15S,16S)-16-hydroxy-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tetracosa-6,9,17,20-tetraen-5-yl] acetate
SMILES: CC(=O)O[C@H]1C=COC=C2C[C@@]34SS[C@]5(CC6=COC=C[C@H](O)[C@H]6N5C3=O)C(=O)N4[C@@H]21
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][=C][O][C][=C][C][C@@][S][S][C@][Branch2][Ring1][Branch1][C][C][=C][O][C][=C][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][N][Ring1][O][C][Ring1][#C][=O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][O]
InChI: InChI=1S/C20H18N2O7S2/c1-10(23)29-14-3-5-28-9-12-7-20-17(25)21-15-11(8-27-4-2-13(15)24)6-19(21,30-31-20)18(26)22(20)16(12)14/h2-5,8-9,13-16,24H,6-7H2,1H3/t13-,14-,15-,16-,19+,20+/m0/s1
Topological polar surface area: 156.0
XLogP: -1.4
The molecule is a C13 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. It is a long-chain fatty acid, a straight-chain saturated fatty acid and a deuterated fatty acid. It derives from a tridecanoic acid.
IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoic acid
SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
SELFIES: [2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2
Topological polar surface area: 37.3
XLogP: 4.7
The molecule is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by a glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a trihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an isoorientin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
SELFIES: [O][=C][C][=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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Branch2][Ring1][Ring2][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][Ring2][#Branch2][Ring2][Ring1][=C]
InChI: InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-14(42-27-25(39)23(37)20(34)16(7-29)43-27)5-13-17(21(18)35)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27?/m1/s1
Topological polar surface area: 277.0
XLogP: -2.0
The molecule is an alkaloid that is a carbotricyclic compound comprising 5,6,7,9-tetrahydrobenzo[a]heptalene having four methoxy substituents at the 1-, 2-, 3- and 10-positions as well as an oxo group at the 9-position and an acetamido group at the 7-position. It has been isolated from the plants belonging to genus Colchicum. It has a role as a microtubule-destabilising agent and a plant metabolite. It is a carbotricyclic compound, an alkaloid, an aromatic ether and a member of acetamides.
IUPAC name: N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N=C(C)O)CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
Topological polar surface area: 83.1
XLogP: 1.0
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-17-hydroxyheptadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-17-hydroxyheptadec-2-enoic acid. It is a conjugate acid of an oscr#29(1-).
IUPAC name: (E)-17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptadec-2-enoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][#Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][O][O]
InChI: InChI=1S/C23H42O6/c1-19-20(24)18-21(25)23(29-19)28-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(26)27/h14,16,19-21,23-25H,2-13,15,17-18H2,1H3,(H,26,27)/b16-14+/t19-,20+,21+,23+/m0/s1
Topological polar surface area: 96.2
XLogP: 5.8
The molecule is a dialkyl ketone with methyl and pentyl as the alkyl groups. It has a role as a pheromone and a mouse metabolite. It is a dialkyl ketone and a methyl ketone.
IUPAC name: heptan-2-one
SMILES: CCCCCC(C)=O
SELFIES: [C][C][C][C][C][C][Branch1][C][C][=O]
InChI: InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
Topological polar surface area: 17.1
XLogP: 2.0
The molecule is a cyclic tetrapyrrole anion obtained by removal of two protons from the carboxy and acidic methylene groups of epoxypheophorbide a. It is a conjugate base of an epoxypheophorbide a(1-).
IUPAC name: 3-[(8Z,17S,18S,19Z)-23-ethenyl-6-ethyl-14-methoxycarbonyl-5,18,22,26-tetramethyl-13-oxido-2-oxa-10,24,25,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.011,15]heptacosa-4,6,8,11(15),12(26),13,16(25),19,21(24),22-decaen-17-yl]propanoate
SMILES: C=CC1=C(C)C2=NC13OC3c1[nH]c(c(CC)c1C)/C=c1\[nH]c3c(c1C)C([O-])=C(C(=O)OC)C=3C1=N/C(=C\2)[C@@H](C)[C@@H]1CCC(=O)[O-]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=N][C][Ring1][=Branch1][O][C][Ring1][Ring1][C][NH1][C][=Branch1][#Branch2][=C][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][/C][=C][\NH1][C][C][=Branch1][Branch1][=C][Ring1][Branch1][C][C][Branch1][C][O-1][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Ring1][N][C][=N][/C][=Branch1][Branch1][=C][-\Ring2][Ring1][S][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C35H36N4O6/c1-8-18-15(4)29-33-35(45-33)20(9-2)16(5)23(39-35)12-21-14(3)19(10-11-25(40)41)30(36-21)27-28(34(43)44-7)32(42)26-17(6)22(37-31(26)27)13-24(18)38-29/h9,12-14,19,33,37-38,42H,2,8,10-11H2,1,3-7H3,(H,40,41)/p-2/b21-12-,22-13-/t14-,19-,33?,35?/m0/s1
Topological polar surface area: 155.0
XLogP: 3.3
The molecule is a nucleoside analogue that is allopurinol with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a metabolite. It derives from an allopurinol.
IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILES: OC[C@H]1O[C@@H](n2ncc3c(O)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][P][N][N][=C][C][=C][Branch1][C][O][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]
InChI: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,15-17H,2H2,(H,11,12,18)/t5-,6-,7-,10-/m1/s1
Topological polar surface area: 129.0
XLogP: -2.3