introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at position 7 and 4' and a geranyl group at position 8. It has a role as a plant metabolite. It is a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
IUPAC name: (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=O]
InChI: InChI=1S/C25H28O4/c1-16(2)5-4-6-17(3)7-12-20-22(27)14-13-21-23(28)15-24(29-25(20)21)18-8-10-19(26)11-9-18/h5,7-11,13-14,24,26-27H,4,6,12,15H2,1-3H3/b17-7+/t24-/m0/s1
Topological polar surface area: 66.8
XLogP: 6.0
The molecule is an icosatrienoic acid having three cis- double bonds at positions 11, 14 and 17. It is a fatty acid 20:3 and an omega-3 fatty acid. It is a conjugate acid of an (11Z,14Z,17Z)-icosatrienoate.
IUPAC name: (11Z,14Z,17Z)-icosa-11,14,17-trienoic acid
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O
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]
InChI: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-
Topological polar surface area: 37.3
XLogP: 6.9
The molecule is a cholestanoid that zymosterol in which the two methyl groups at positions 26 and 27 have been replaced by a cyclopropane ring. It has a role as a Brassica napus metabolite and a sterol methyltransferase inhibitor. It is a 3beta-sterol, a cholestanoid and a member of cyclopropanes. It derives from a zymosterol. It derives from a hydride of a 5alpha-cholestane.
IUPAC name: (3S,5S,10S,13R,14R,17R)-17-[(2R)-5-cyclopropylidenepentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: C[C@H](CCC=C1CC1)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3
SELFIES: [C][C@H1][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Ring1][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][Branch2][C][C][Ring1][S]
InChI: InChI=1S/C27H42O/c1-18(5-4-6-19-7-8-19)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,2)25(22)14-16-27(23,24)3/h6,18,20-21,23-24,28H,4-5,7-17H2,1-3H3/t18-,20+,21+,23-,24+,26+,27-/m1/s1
Topological polar surface area: 20.2
XLogP: 6.5
The molecule is a (3E,5Z)-dienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (3E,5Z)-dodecadienoyl-CoA; major species at pH 7.3. It is a (3E,5Z)-dienoyl-CoA(4-), a medium-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E,5Z)-dodecadienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(3E,5Z)-dodeca-3,5-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCCC/C=C\C=C\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][=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/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-12,20-22,26-28,32,43-44H,4-8,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b10-9-,12-11+/t22-,26-,27-,28+,32-/m1/s1
Topological polar surface area: 400.0
XLogP: -1.7
The molecule is a polynucleotide comprised of guanosine units connected via 3'->5' phosphodiester linkages. It contains a GMP 3'-end residue, a GMP 5'-end residue and a guanosine 5'-monophosphate residue.
IUPAC name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(=N)[nH]c65)O[C@@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(=N)[nH]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Branch2][=C][C@@H1][O][C@H1][Branch2][#Branch1][#C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Branch1][#Branch2][O][C][=Ring2][Branch1][S][NH1][Ring2][=Branch1][Branch1]
InChI: InChI=1S/C30H38N15O22P3/c31-28-37-19-10(22(50)40-28)34-4-43(19)25-14(47)13(46)7(63-25)1-61-69(56,57)67-18-9(65-27(16(18)49)45-6-36-12-21(45)39-30(33)42-24(12)52)3-62-70(58,59)66-17-8(2-60-68(53,54)55)64-26(15(17)48)44-5-35-11-20(44)38-29(32)41-23(11)51/h4-9,13-18,25-27,46-49H,1-3H2,(H,56,57)(H,58,59)(H2,53,54,55)(H3,31,37,40,50)(H3,32,38,41,51)(H3,33,39,42,52)/t7-,8-,9-,13-,14-,15-,16-,17-,18-,25-,26-,27-/m1/s1
Topological polar surface area: 543.0
XLogP: -11.1
The molecule is a tetrasaccharide derivative comprised of abequose, mannose and two glucose residues in linear sequence, connected by alpha-linkages (1->3), (1->3) and (1->4), respectively, and with beta-configuration at the anomeric centre.
IUPAC name: (2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
SMILES: CO[C@@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][O][C@@H1][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O][C@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C25H44O19/c1-7-8(29)3-9(30)23(38-7)44-20-14(32)11(5-27)41-25(21(20)37-2)43-19-13(31)10(4-26)40-24(17(19)35)42-18-12(6-28)39-22(36)16(34)15(18)33/h7-36H,3-6H2,1-2H3/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24-,25-/m1/s1
Topological polar surface area: 296.0
XLogP: -5.9
The molecule is a 1-alkyl-sn-glycerol 3-phosphate in which the alkyl group is specified as oleyl. It derives from a (9Z)-octadecen-1-ol. It is a conjugate acid of a 1-oleyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] dihydrogen phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)COP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h9-10,21-22H,2-8,11-20H2,1H3,(H2,23,24,25)/b10-9-/t21-/m1/s1
Topological polar surface area: 96.2
XLogP: 5.6
The molecule is a sulfuric amide and a member of ureas. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor.
IUPAC name: carbamoylsulfamoylurea
SMILES: N=C(O)NS(=O)(=O)NC(=N)O
SELFIES: [N][=C][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=N][O]
InChI: InChI=1S/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)
Topological polar surface area: 153.0
XLogP: -2.5
The molecule is an organic cation obtained by protonation of the imidazole group of (R)-isoconazole. It is a conjugate acid of a (R)-isoconazole. It is an enantiomer of a (S)-isoconazole(1+).
IUPAC name: 1-[(2R)-2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole;hydron
SMILES: Clc1ccc([C@H](Cn2cc[nH+]c2)OCc2c(Cl)cccc2Cl)c(Cl)c1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C@H1][Branch1][=Branch2][C][N][C][=C][NH1+1][=C][Ring1][Branch1][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/p+1/t18-/m0/s1
Topological polar surface area: 27.0
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of resolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent. It is a hydroxy fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a resolvin D1.
IUPAC name: (4Z,7S,8R,9E,11E,13Z,15E,17S,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoate
SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1
Topological polar surface area: 101.0
XLogP: 3.7
The molecule is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoate.
IUPAC name: (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoate
SMILES: CCCCC/C=C\C/C=C\C[C@@H](O)[C@H](O)C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,12-9-,13-10-/t18-,19-/m1/s1
Topological polar surface area: 80.6
XLogP: 5.1
The molecule is a homoallylic alcohol that is 2-methylpent-2-ene in which a hydrogen of the methyl group at position 5 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a homoallylic alcohol and a primary alcohol.
IUPAC name: 4-methylpent-3-en-1-ol
SMILES: CC(C)=CCCO
SELFIES: [C][C][Branch1][C][C][=C][C][C][O]
InChI: InChI=1S/C6H12O/c1-6(2)4-3-5-7/h4,7H,3,5H2,1-2H3
Topological polar surface area: 20.2
XLogP: 1.5
The molecule is a phosphatidylglycerol in which the 1- and 2-acyl groups are specified as palmitoyl and oleoyl respectively. It derives from a hexadecanoic acid and an oleic acid. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol(1-).
IUPAC name: [(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37?,38-/m1/s1
Topological polar surface area: 149.0
XLogP: 12.3
The molecule is a 1-ribosylimidazolecarboxamide in which the carboxamide group is situated at position 4 of the imidazole ring, which is further substituted at position 5 by an amino group. A purine nucleoside analogue and activator of AMP-activated protein kinase, it is is used for the treatment of acute lymphoblastic leukemia and is reported to have cardioprotective effects. It has a role as a platelet aggregation inhibitor and an antineoplastic agent. It is an aminoimidazole, a nucleoside analogue and a 1-ribosylimidazolecarboxamide.
IUPAC name: 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
SMILES: N=C(O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N
SELFIES: [N][=C][Branch1][C][O][C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Ring1][=C][N]
InChI: InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 157.0
XLogP: -2.2
The molecule is the principal alkaloid of the plant family Calycanthaceae. It is a calycanthaceous alkaloid, an aminal and an organonitrogen heterocyclic compound. It derives from a hydride of a calycanine.
IUPAC name: (1S,2R,10S,11R)-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
SMILES: CN1CC[C@]23c4ccccc4N[C@H]1[C@]21CCN(C)[C@H]3Nc2ccccc21
SELFIES: [C][N][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Ring1][N][C@][Ring1][#Branch2][C][C][N][Branch1][C][C][C@H1][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N]
InChI: InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1
Topological polar surface area: 30.5
XLogP: 3.9
The molecule is a tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3' and 4'. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a plant metabolite. It is a tetrahydroxyflavan and a catechin. It derives from a hydride of a (2S)-flavan.
IUPAC name: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
SMILES: Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
SELFIES: [O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][Ring1][S]
InChI: InChI=1S/C15H14O5/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9/h1-4,6-7,13,15-19H,5H2/t13-,15+/m0/s1
Topological polar surface area: 90.2
XLogP: 0.7
The molecule is a phosphatidylglycerol 12:0 in which the acyl groups at C-1 and C-2 are both hexanoyl. It is a phosphatidylglycerol 12:0 and a hexanoate ester.
IUPAC name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate
SMILES: CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O][O][C][=Branch1][C][=O][C][C][C][C][C]
InChI: InChI=1S/C18H35O10P/c1-3-5-7-9-17(21)25-13-16(28-18(22)10-8-6-4-2)14-27-29(23,24)26-12-15(20)11-19/h15-16,19-20H,3-14H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
Topological polar surface area: 149.0
XLogP: 1.3
The molecule is a beta-alanine derivative that is propanoic acid in which one of the methyl hydrogens at position 3 is replaced by a (2-hydroxyethyl)nitrilo group. It is a secondary amino compound, a beta-alanine derivative and a primary alcohol. It derives from a beta-alanine.
IUPAC name: 3-(2-hydroxyethylamino)propanoic acid
SMILES: O=C(O)CCNCCO
SELFIES: [O][=C][Branch1][C][O][C][C][N][C][C][O]
InChI: InChI=1S/C5H11NO3/c7-4-3-6-2-1-5(8)9/h6-7H,1-4H2,(H,8,9)
Topological polar surface area: 69.6
XLogP: -3.7
The molecule is the porphyrin carboxylic acid anion that is ferroheme a protonated to pH 7.3. It is a conjugate base of a ferroheme a.
IUPAC name: 3-[18-(2-carboxylatoethyl)-7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethylporphyrin-21,23-diid-2-yl]propanoate;iron(2+)
SMILES: C=CC1=C(C)C2=CC3=NC(=CC4=NC(=C(CCC(=O)[O-])C4=C[O-])C=c4[n-]c(c(C)c4CCC(=O)[O-])=CC1=N2)C(C)=C3[C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.[Fe+2]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Branch1][Ring1][=C][C][=N][C][=Branch1][S][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Ring1][#Branch2][=C][O-1][C][=C][N-1][C][Branch1][#C][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O-1][=C][C][Ring2][Ring2][Ring1][=N][Ring2][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring2][C][C@@H1][Branch1][C][O][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C].[Fe+2]
InChI: InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-4/b29-15+,30-17+,38-23?,39-25?,40-24?,41-23?,42-26?,43-26?,44-24?,45-25?;/t46-;/m0./s1
Topological polar surface area: 144.0
The molecule is the dicarboxylate anion of protoporphyrin, obtained by deprotonation of both carboxy groups. It is a conjugate base of a protoporphyrin.
IUPAC name: 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C=C
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][NH1][C][Branch2][Branch1][Ring1][C][=C][N][=C][Branch2][Ring1][=N][C][=C][N][=C][Branch1][=Branch2][C][=C][Ring2][Ring1][C][NH1][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2][C][=C][Branch1][C][C][C][=Ring2][Ring1][P][C][=C]
InChI: InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2
Topological polar surface area: 138.0
XLogP: 5.9
The molecule is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by an ethoxy group at position 1, hydroxy group at position 10, a methoxy group at position 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has a role as a metabolite and a protease inhibitor. It is a member of isochromenes, an organic heterotricyclic compound, a member of phenols, a member of orthoquinones, a cyclic acetal and an enol ether.
IUPAC name: 1-ethoxy-10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione
SMILES: CCOC1OC(/C(C)=C/C(C)CC)=Cc2cc3c(c(O)c21)C(=O)C(=O)C(OC)=C3
SELFIES: [C][C][O][C][O][C][Branch1][N][/C][Branch1][C][C][=C][/C][Branch1][C][C][C][C][=C][C][=C][C][=C][Branch1][O][C][Branch1][C][O][=C][Ring1][#Branch1][Ring2][Ring1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][=N]
InChI: InChI=1S/C23H26O6/c1-6-12(3)8-13(4)16-10-15-9-14-11-17(27-5)20(24)22(26)18(14)21(25)19(15)23(29-16)28-7-2/h8-12,23,25H,6-7H2,1-5H3/b13-8+
Topological polar surface area: 82.1
XLogP: 5.2
The molecule is a carotenoid that is 6,7'-didehydro-5,5',6,8-tetrahydro-5,8-epoxy-beta,beta-carotene substituted by acetyloxy group at position 3' and hydroxy groups at positions 3 and 5' respectively. Isolated from the fresh water red tide Peridinium bipes, it has been found to inhibit proliferation of human malignant tumor cells, such as GOTO, OST and HeLa cells. It has a role as a metabolite and an antineoplastic agent. It is a carotenoid, an acetate ester, a cyclic ether, a secondary alcohol, a tertiary alcohol and a member of allenes.
IUPAC name: [(1S,3R)-4-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate
SMILES: CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)[C@](C)(O)C1
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][=Branch2][Branch1][=Branch1][=C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][\C][C@H1][C][=C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C@@][Ring1][=Branch2][Branch1][C][C][O][Ring1][=N][C@][Branch1][C][C][Branch1][C][O][C][Ring2][Ring2][O]
InChI: InChI=1S/C42H58O5/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(46-33(5)43)28-41(37,10)45)16-12-13-17-30(2)20-15-21-32(4)36-24-38-39(6,7)25-34(44)26-42(38,11)47-36/h12-22,24,34-36,44-45H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,36+,41+,42+/m0/s1
Topological polar surface area: 76.0
XLogP: 8.9
The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 8Z,11Z,14Z,17Z-eicosapentaenoyl (omega-3-arachidonoyl). It has a role as a metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN
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][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h3-4,6-7,9-10,12-13,24,27H,2,5,8,11,14-23,26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-/t24-/m1/s1
Topological polar surface area: 128.0
XLogP: 1.5
The molecule is the dianion obtained by removal of two protons from the phosphate group of D-glycero-beta-D-manno-heptose 7-phosphate. It is a conjugate base of a D-glycero-beta-D-manno-heptose 7-phosphate.
IUPAC name: [(2R)-2-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethyl] phosphate
SMILES: O=P([O-])([O-])OC[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C@H1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1
Topological polar surface area: 183.0
XLogP: -4.5
The molecule is an aminopropionitrile carrying an amino group at the beta-position. It has a role as a plant metabolite, an antineoplastic agent, an antirheumatic drug and a collagen cross-linking inhibitor. It is a conjugate base of a beta-ammoniopropionitrile.
IUPAC name: 3-aminopropanenitrile
SMILES: N#CCCN
SELFIES: [N][#C][C][C][N]
InChI: InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2
Topological polar surface area: 49.8
XLogP: -1.0