introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an L-glutamyl ester obtained by formal condensation of the alpha-carboxy group of L-glutamic acid with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-glutamyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
IUPAC name: (4S)-4-amino-5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCC(=O)O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][P][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C15H21N6O10P/c16-6(1-2-8(22)23)15(25)31-11-7(3-29-32(26,27)28)30-14(10(11)24)21-5-20-9-12(17)18-4-19-13(9)21/h4-7,10-11,14,24H,1-3,16H2,(H,22,23)(H2,17,18,19)(H2,26,27,28)/t6-,7+,10+,11+,14+/m0/s1
Topological polar surface area: 256.0
XLogP: -6.2
The molecule is a diamine in which the two amino groups are substituted into toluene at the 2- and 5-positions. It has a role as an allergen. It derives from a hydride of a toluene.
IUPAC name: 2-methylbenzene-1,4-diamine
SMILES: Cc1cc(N)ccc1N
SELFIES: [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N]
InChI: InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3
Topological polar surface area: 52.0
XLogP: 0.6
The molecule is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a member of dihydroisocoumarins, a monosaccharide derivative and a member of phenols. It derives from a hydrangenol.
IUPAC name: 8-hydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydroisochromen-1-one
SMILES: O=C1OC(c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Cc2cccc(O)c21
SELFIES: [O][=C][O][C][Branch2][Ring1][P][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][=C][Ring2][Ring1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Ring2][Ring1][=N]
InChI: InChI=1S/C21H22O9/c22-9-15-17(24)18(25)19(26)21(30-15)28-12-6-4-10(5-7-12)14-8-11-2-1-3-13(23)16(11)20(27)29-14/h1-7,14-15,17-19,21-26H,8-9H2/t14?,15-,17-,18+,19-,21-/m1/s1
Topological polar surface area: 146.0
XLogP: 1.4
The molecule is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate).
IUPAC name: [(2R,3R,5R,6S)-4-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,3,5,6-tetrahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@H](O)[C@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][C][O][C@H1][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/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)40(37(45)39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36-,37+,38-,39-,40?,41?/m1/s1
Topological polar surface area: 265.0
XLogP: 8.9
The molecule is an N(6)-acyl-L-lysine derivative in which the acyl group is specified as gamma-glutamyl. It is a tautomer of an epsilon-(gamma-glutamyl)lysine dizwitterion.
IUPAC name: (2S)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]amino]hexanoic acid
SMILES: N[C@@H](CCCCN=C(O)CC[C@H](N)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch1][C][C][C][C][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
Topological polar surface area: 156.0
XLogP: -6.3
The molecule is a carboxamidinium ion obtained by protonation of the amidine function of tipiracil. It is a conjugate acid of a tipiracil.
IUPAC name: 6-[(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione
SMILES: [NH2+]=C1CCCN1Cc1nc(O)nc(O)c1Cl
SELFIES: [NH2+1][=C][C][C][C][N][Ring1][Branch1][C][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)/p+1
Topological polar surface area: 87.2
XLogP: -1.4
The molecule is a dimeric naphthopyran with formula C32H28O11, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic hemiketal, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.
IUPAC name: 9-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-5-hydroxy-8,10-dimethoxy-2-methylbenzo[h]chromen-4-one
SMILES: COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc5cc(O)c6c(=O)cc(C)oc6c5c4OC)c2c1)OC(C)(O)CC3=O
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][C][=Branch2][Ring2][P][=C][Branch2][Ring2][Branch1][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=Ring1][Branch2][C][Ring1][=N][=C][Ring2][Ring1][Ring1][O][C][C][Ring2][Ring1][N][=C][Ring2][Ring2][C][O][C][Branch1][C][C][Branch1][C][O][C][C][Ring2][Ring1][S][=O]
InChI: InChI=1S/C32H28O11/c1-13-7-17(33)25-18(34)8-14-9-20(39-4)27(29(41-6)22(14)30(25)42-13)24-16-10-15(38-3)11-21(40-5)23(16)28(36)26-19(35)12-32(2,37)43-31(24)26/h7-11,34,36-37H,12H2,1-6H3
Topological polar surface area: 150.0
XLogP: 5.4
The molecule is a UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-) in which the anomeric centre of the glucosamine fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine.
IUPAC name: 2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyprop-2-enoate
SMILES: C=C(O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N=C(C)[O-])C(=O)[O-]
SELFIES: [C][=C][Branch2][=Branch1][=Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@@H1][Ring2][Ring2][C][N][=C][Branch1][C][C][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1
Topological polar surface area: 335.0
XLogP: -5.1
The molecule is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-oleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: [(2R)-2,3-dihydroxypropyl] 2-[[(Z)-octadec-9-enoyl]amino]ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC([O-])=NCCOP(=O)(O)OC[C@H](O)CO
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h9-10,22,25-26H,2-8,11-21H2,1H3,(H,24,27)(H,28,29)/p-1/b10-9-/t22-/m1/s1
Topological polar surface area: 128.0
XLogP: 4.4
The molecule is a chlorobenzoic acid carrying two chloro groups at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It derives from a benzoic acid. It is a conjugate acid of a 2,6-dichlorobenzoate.
IUPAC name: 2,6-dichlorobenzoic acid
SMILES: O=C(O)c1c(Cl)cccc1Cl
SELFIES: [O][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
Topological polar surface area: 37.3
XLogP: 2.2
The molecule is a beta-D-glucoside that is sesaminol in which the hydroxy group at position 5 is substituted by a beta-D-glucopyranoside group. A metabolite found in sesame seeds. It has a role as a plant metabolite. It is a beta-D-glucoside, a furofuran and a member of benzodioxoles. It derives from a sesaminol.
IUPAC name: (2S,3R,4S,5S,6R)-2-[[6-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(cc2[C@H]2OC[C@H]4[C@@H]2CO[C@@H]4c2ccc4c(c2)OCO4)OCO3)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][=C][O][C][=C][C][=C][Branch2][Ring1][S][C][=C][Ring1][=Branch1][C@H1][O][C][C@H1][C@@H1][Ring1][Branch1][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][C][O][Ring2][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C26H28O12/c27-6-20-21(28)22(29)23(30)26(38-20)37-16-5-19-18(35-10-36-19)4-12(16)25-14-8-31-24(13(14)7-32-25)11-1-2-15-17(3-11)34-9-33-15/h1-5,13-14,20-30H,6-10H2/t13-,14-,20+,21+,22-,23+,24+,25+,26+/m0/s1
Topological polar surface area: 155.0
XLogP: 0.5
The molecule is a ring assembly that consists of robinetinidol attached to a gallocatechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a ring assembly. It derives from a robinetinidol and a gallocatechin.
IUPAC name: (2R,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2
SELFIES: [O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@@H1][Branch1][C][O][C@@H1][Ring1][P][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@@H1][Branch1][C][O][C][Ring1][S]
InChI: InChI=1S/C30H26O13/c31-12-1-2-13-22(7-12)42-29(11-5-19(36)26(40)20(37)6-11)27(41)23(13)24-16(33)9-15(32)14-8-21(38)28(43-30(14)24)10-3-17(34)25(39)18(35)4-10/h1-7,9,21,23,27-29,31-41H,8H2/t21-,23-,27-,28+,29+/m0/s1
Topological polar surface area: 241.0
XLogP: 2.0
The molecule is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecanoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-heptadecanoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] phosphate
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[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][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C20H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h19,21H,2-18H2,1H3,(H2,23,24,25)/p-2/t19-/m1/s1
Topological polar surface area: 119.0
XLogP: 5.4
The molecule is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)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][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][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@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t42-,43+/m1/s1
Topological polar surface area: 179.0
XLogP: 10.6
The molecule is a 2-monoglyceride where the acyl group is tetradecanoyl (myristoyl). It is a 2-monoglyceride, a monoacylglycerol 14:0 and a tetradecanoate ester.
IUPAC name: 1,3-dihydroxypropan-2-yl tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)OC(CO)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-16(14-18)15-19/h16,18-19H,2-15H2,1H3
Topological polar surface area: 66.8
XLogP: 5.1
The molecule is a nickel-iron-sulfur cluster in which the nickel and iron atoms are linked by bridging sulfur atoms with the ratio Ni:Fe:S = 1:4:4. It has a role as a cofactor.
IUPAC name: iron;nickel;sulfanide
SMILES: [Fe].[Fe].[Fe].[Fe].[Ni].[SH-].[SH-].[SH-].[SH-]
SELFIES: [Fe].[Fe].[Fe].[Fe].[Ni].[SH1-1].[SH1-1].[SH1-1].[SH1-1]
InChI: InChI=1S/4Fe.Ni.4H2S/h;;;;;4*1H2/p-4
Topological polar surface area: 4.0
The molecule is a trioxilin having (all-cis 5,8,14) double bond configuration; and 10-, (11S)- and (12R)-hydroxy substituents. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a trioxilin B3(1-).
IUPAC name: (5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid
SMILES: CCCCC/C=C\C[C@@H](O)[C@H](O)C(O)/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1
Topological polar surface area: 98.0
XLogP: 3.3
The molecule is a hydroxycalciol that is 25-hydroxyvitamin D3 carrying an additional hydroxy group at position 23 (with 23S-configuration) and an oxo group at position 24. An intermediate in the degradation pathway of 25-OH-vitamin D3. It has a role as a human metabolite. It is an oxocalciol, a hydroxycalciol, a member of D3 vitamins, a triol, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.
IUPAC name: (4S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one
SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)C[C@H](O)C(=O)C(C)(C)O)CC[C@@H]12
SELFIES: [C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]
InChI: InChI=1S/C27H42O4/c1-17-8-11-21(28)16-20(17)10-9-19-7-6-14-27(5)22(12-13-23(19)27)18(2)15-24(29)25(30)26(3,4)31/h9-10,18,21-24,28-29,31H,1,6-8,11-16H2,2-5H3/b19-9+,20-10-/t18-,21+,22-,23+,24+,27-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.4
The molecule is a linear amino pentasaccharide comprising N-acetyl-alpha-D-galactosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3), (1->3), (1->4) and (1->4). It is an amino pentasaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H]3O)[C@@H]2N=C(C)O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][#Branch1][=Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Branch1][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@H1][Branch1][C][O][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][Ring2][Ring1][Ring2][C][O][C@@H1][Ring2][Ring1][S][O][C@@H1][Ring2][Ring2][O][N][=C][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=Branch2][O]
InChI: InChI=1S/C34H58N2O26/c1-8(42)35-15-20(47)17(44)10(3-37)55-31(15)61-28-16(36-9(2)43)32(56-11(4-38)18(28)45)62-29-19(46)12(5-39)57-34(25(29)52)60-27-14(7-41)58-33(24(51)22(27)49)59-26-13(6-40)54-30(53)23(50)21(26)48/h10-34,37-41,44-53H,3-7H2,1-2H3,(H,35,42)(H,36,43)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27+,28-,29+,30-,31-,32+,33+,34-/m1/s1
Topological polar surface area: 445.0
XLogP: -10.1
The molecule is an organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of molybdate-bis(molybdopterin guanine dinucleotide); major species at pH 7.3. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. It is a conjugate base of a Mo(=O)-bis(molybdopterin guanine dinucleotide).
IUPAC name: [(2-amino-4-oxo-6,7-disulfido-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl)methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;oxomolybdenum(4+)
SMILES: N=c1nc([O-])c2c([nH]1)NC1OC(COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c([O-])nc(=N)[nH]c54)[C@H](O)[C@@H]3O)C(S)=C(S)C1N2.N=c1nc([O-])c2c([nH]1)NC1OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c([O-])nc(=N)[nH]c54)[C@H](O)[C@@H]3O)C([S-])=C([S-])C1N2.[Mo+4].[O]
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][O][C][Branch2][Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C][Branch1][C][S][=C][Branch1][C][S][C][Ring2][Ring2][Branch1][N][Ring2][Ring2][#Branch2].[N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][O][C][Branch2][Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C][Branch1][C][S-1][=C][Branch1][C][S-1][C][Ring2][Ring2][Branch1][N][Ring2][Ring2][#Branch2].[Mo+4].[OH0]
InChI: InChI=1S/2C20H26N10O13P2S2.Mo.O/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;/q;;+4;/p-8/t2*4-,5?,6?,9-,10-,17?,18-;;/m11../s1
Topological polar surface area: 709.0
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-beta-L-colitose. It is a conjugate base of a GDP-beta-L-colitose.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,5S,6S)-3,5-dihydroxy-6-methyloxan-2-yl] phosphate
SMILES: C[C@@H]1O[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c([O-])nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)C[C@@H]1O
SELFIES: [C][C@@H1][O][C@H1][Branch2][Branch1][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C16H25N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/p-2/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1
Topological polar surface area: 293.0
XLogP: -4.9
The molecule is a cyclohexadienecarboxylic acid that is cyclohexa-1,5-diene-1-carboxylic acid carrying two hydroxy substituents at positions 3 and 4 (the 3R,4R-stereoisomer). It is a cyclohexadienecarboxylic acid, a cyclohexadienediol and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylate.
IUPAC name: (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILES: O=C(O)C1=C[C@@H](O)[C@H](O)C=C1
SELFIES: [O][=C][Branch1][C][O][C][=C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=C][Ring1][Branch2]
InChI: InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m1/s1
Topological polar surface area: 77.8
XLogP: -0.8
The molecule is a ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidized to a keto group. It has a role as a human metabolite. It is an enantiomer of an iduronic acid.
IUPAC name: (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
SMILES: O=C(O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m0/s1
Topological polar surface area: 135.0
XLogP: -2.9
The molecule is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (4S)-1,4-dihydroxypentan-2-one. Isolated from Chaetomium globosum, it exhibits cytotoxic activity towards cancer cell lines. It has a role as a metabolite, a Chaetomium metabolite and an antineoplastic agent. It is a benzoate ester and a member of resorcinols. It derives from an o-orsellinic acid.
IUPAC name: [(4S)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate
SMILES: Cc1cc(O)cc(O)c1C(=O)OCC(=O)C[C@H](C)O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][O]
InChI: InChI=1S/C13H16O6/c1-7-3-9(15)5-11(17)12(7)13(18)19-6-10(16)4-8(2)14/h3,5,8,14-15,17H,4,6H2,1-2H3/t8-/m0/s1
Topological polar surface area: 104.0
XLogP: 1.4