introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a heptasaccharide consisting of two alpha-maltotriose units linked (1->6), with a further alpha-D-glucose unit linked to O-6 of the glucose residue at the non-reducing end. It derives from an alpha-maltotriose.
IUPAC name: (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](OC[C@H]5O[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]7CO)O[C@@H]6CO)[C@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][=Branch2][=C][O][C][C@H1][O][C@H1][Branch2][Branch2][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][#Branch1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Branch1][#C][O][C][C@H1][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][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O][O][C@@H1][Ring2][Ring2][#Branch2][C][O][O][C@@H1][Ring2][Branch1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][S][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][O][O]
InChI: InChI=1S/C42H72O36/c43-1-8-15(48)18(51)26(59)37(69-8)66-6-13-16(49)19(52)27(60)39(73-13)77-35-12(5-47)72-42(31(64)24(35)57)78-33-10(3-45)70-38(29(62)22(33)55)67-7-14-17(50)20(53)28(61)40(74-14)76-34-11(4-46)71-41(30(63)23(34)56)75-32-9(2-44)68-36(65)25(58)21(32)54/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-/m1/s1
Topological polar surface area: 585.0
XLogP: -15.5
The molecule is a 7Fe-V-9S-X-homocitryl cluster, the structure of which is assumed to be analogous to the 7Fe-Mo-9S-X-homocitryl cluster. The identity of the X atom is not known, possibly carbon or oxygen. It has a role as a cofactor.
IUPAC name: azanide;3-carboxy-3-hydroxyhexanedioate;iron;sulfanide;vanadium
SMILES: O=C([O-])CCC(O)(CC(=O)[O-])C(=O)[O-].S.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[NH2-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[V]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1].[S].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[NH2-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[V]
InChI: InChI=1S/C7H10O7.7Fe.H2N.9H2S.V/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;10*1H2;/q;;;;;;;;-1;;;;;;;;;;/p-11
Topological polar surface area: 148.0
The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of 3-oxo-5,6-dehydrosuberyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-5,6-dehydrosuberyl-CoA.
IUPAC name: (E)-8-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6,8-dioxooct-3-enoate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C/C=C/CC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][/C][=C][/C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/b4-3+/t17-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 457.0
XLogP: -5.4
The molecule is a 4-pyranone that is 2-methoxy-3,5-dimethyl-4H-pyran-4-one which is substituted at position 6 by a 2,4-dimethyl-1-(p-nitrophenyl)hexa-1,3-dien-6-yl group (the E,E isomer). It has a role as a bacterial metabolite. It is a member of 4-pyranones, a C-nitro compound, an olefinic compound, a polyketide and a ketene acetal.
IUPAC name: 2-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-6-methoxy-3,5-dimethylpyran-4-one
SMILES: COc1oc(CC/C(C)=C/C(C)=C/c2ccc([N+](=O)[O-])cc2)c(C)c(=O)c1C
SELFIES: [C][O][C][O][C][Branch2][Ring1][N][C][C][/C][Branch1][C][C][=C][/C][Branch1][C][C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Branch1][C][C][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch2][C]
InChI: InChI=1S/C22H25NO5/c1-14(6-11-20-16(3)21(24)17(4)22(27-5)28-20)12-15(2)13-18-7-9-19(10-8-18)23(25)26/h7-10,12-13H,6,11H2,1-5H3/b14-12+,15-13+
Topological polar surface area: 81.4
XLogP: 5.6
The molecule is an aldonolactone phosphate comprising D-glucono-1,5-lactone having the phosphate group at the 6-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glucono-1,5-lactone. It is a conjugate acid of a 6-O-phosphonato-D-glucono-1,5-lactone(2-).
IUPAC name: [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate
SMILES: O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2-,3-,4+,5-/m1/s1
Topological polar surface area: 154.0
XLogP: -3.7
The molecule is a non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group the primary amino group and by a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a methyl ester, a carbamate ester and a non-proteinogenic amino acid derivative. It contains a tert-butoxycarbonyl group.
IUPAC name: methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILES: COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)N=C(O)OC(C)(C)C
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][=C][C][=C][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][Ring1][=C][=C][Ring2][Ring1][C][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C24H24Cl2N2O4/c1-24(2,3)32-23(30)28-20(22(29)31-4)13-14-8-10-18-15(12-14)9-11-19(27-18)21-16(25)6-5-7-17(21)26/h5-12,20H,13H2,1-4H3,(H,28,30)
Topological polar surface area: 77.5
XLogP: 6.0
The molecule is a ketoheptose phosphate consisting of alpha-D-sedoheptulopyranose having a phosphate group at the 7-position. It is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of an alpha-D-sedoheptulopyranose 7-phosphate(2-).
IUPAC name: [(2R,3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@@][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O]
InChI: InChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/t3-,4-,5-,6+,7+/m1/s1
Topological polar surface area: 177.0
XLogP: -4.6
The molecule is an alkyl caffeate ester isolated from Lophocolea heterophylla and Jungermannia subulata and has been shown to exhibit antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside and an alkyl caffeate ester. It derives from a trans-caffeic acid.
IUPAC name: (2R,3R,4R)-2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H](C(O)CO)OC(C(=O)O)=C[C@H]1OC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@H1][C@@H1][Branch1][#Branch1][C][Branch1][C][O][C][O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@H1][Ring1][=N][O][C][=Branch1][C][=O][/C][=C][/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]
InChI: InChI=1S/C32H34O18/c33-12-19(38)29-30(50-25(40)8-4-14-1-5-16(35)17(36)9-14)21(11-22(47-29)31(44)45)46-24(39)7-3-15-2-6-20(18(37)10-15)48-32-28(43)27(42)26(41)23(13-34)49-32/h1-11,19,21,23,26-30,32-38,41-43H,12-13H2,(H,44,45)/b7-3+,8-4+/t19?,21-,23-,26-,27+,28-,29-,30-,32-/m1/s1
Topological polar surface area: 300.0
XLogP: -0.3
The molecule is an organic heteropentacyclic compound whose skeleton comprises a xanthene ring system ortho-fused to a dihydrofuranofuran moiety. The parent of the class of sterigmatocystins. It has a role as a metabolite.
IUPAC name: (3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one
SMILES: COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H]1C=CO[C@@H]1O2
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][S][=Ring1][N][C@@H1][C][=C][O][C@@H1][Ring1][Branch1][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1
Topological polar surface area: 74.2
XLogP: 3.4
The molecule is a proanthocyanidin consisting of (+)-catechin and (+)-gallocatechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (+)-catechin and a (+)-gallocatechin.
IUPAC name: (2R,3S)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc2c(c1O)C[C@H](O)[C@@H](c1cc(O)c(O)c(O)c1)O2
SELFIES: [O][C][=C][C][Branch1][C][O][=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@@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][Ring2][Ring1][C]
InChI: InChI=1S/C30H26O13/c31-12-6-16(34)23-22(7-12)43-30(10-1-2-14(32)15(33)3-10)28(41)25(23)24-17(35)9-21-13(26(24)39)8-20(38)29(42-21)11-4-18(36)27(40)19(37)5-11/h1-7,9,20,25,28-41H,8H2/t20-,25-,28-,29+,30+/m0/s1
Topological polar surface area: 241.0
XLogP: 2.0
The molecule is a branched amino pentasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue (1->4)-linked to the N-acetyl-beta-D-glucosamine residue at the non-reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][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][Ring1][#C][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][=N][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Branch1][Branch2][O]
InChI: InChI=1S/C34H58N2O25/c1-8-17(43)21(47)23(49)32(53-8)59-27-14(7-40)57-31(16(36-10(3)42)28(27)60-33-24(50)22(48)18(44)11(4-37)55-33)61-29-19(45)12(5-38)56-34(25(29)51)58-26-13(6-39)54-30(52)15(20(26)46)35-9(2)41/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33-,34-/m0/s1
Topological polar surface area: 425.0
XLogP: -9.6
The molecule is a steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 16beta-hydroxyestradiol. It is a conjugate acid of a 16-epiestriol 16-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C@H1][Branch2][Ring1][Branch2][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@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1
Topological polar surface area: 157.0
XLogP: 1.1
The molecule is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
IUPAC name: [(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)OP(=O)(O)OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/p-2/b27-15+,28-17+,29-19-/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46?,47+/m1/s1
Topological polar surface area: 374.0
XLogP: 0.5
The molecule is a quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug chloroquine. It is the major species at pH 7.3. It is a quinolinium ion and a tertiary ammonium ion. It is a conjugate acid of a chloroquine.
IUPAC name: 4-[(7-chloroquinolin-1-ium-4-yl)amino]pentyl-diethylazanium
SMILES: CCN(CC)CCCC(C)[NH2+]c1cc[nH+]c2cc(Cl)ccc12
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][NH2+1][C][=C][C][=NH1+1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/p+2
Topological polar surface area: 30.6
XLogP: 4.8
The molecule is a phorbol ester that consists of 16-hydroxyphorbol bearing O-hexadecanoyl (palmitoyl) and O-decanoyl substituents at position 12 and 13 respectively. It is a phorbol ester and a tertiary alpha-hydroxy ketone.
IUPAC name: [(1S,2S,6R,10S,11R,12S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2[C@]1(OC(C)=O)[C@]2(C)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][C][C@@][Branch1][C][O][C@@H1][Branch2][Ring1][#Branch2][C][=C][Branch1][Ring1][C][O][C][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][C@@H1][Ring1][S][Ring1][Branch2][C@H1][C@][Ring2][Ring1][Branch1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Ring1][#Branch1][Branch1][C][C][C][O]
InChI: InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1
Topological polar surface area: 151.0
XLogP: 6.4
The molecule is a member of the class of tetrazoles that is 1H-tetrazole substituted by amino groups at positions 1 and 5 respectively. It has a role as a metabolite. It is a member of tetrazoles and an aromatic amine. It derives from a hydride of a 1H-tetrazole.
IUPAC name: tetrazole-1,5-diamine
SMILES: N=c1nn[nH]n1N
SELFIES: [N][=C][N][=N][NH1][N][Ring1][Branch1][N]
InChI: InChI=1S/CH4N6/c2-1-4-5-6-7(1)3/h3H2,(H2,2,4,6)
Topological polar surface area: 95.6
XLogP: -1.0
The molecule is a 6-oxo monocarboxylic acid that is heptanoic acid bearing isopropenyl and oxo substituents at positions 3 and 6 respectively. It derives from a heptanoic acid. It is a conjugate acid of a 3-isopropenyl-6-oxoheptanoate.
IUPAC name: 6-oxo-3-prop-1-en-2-ylheptanoic acid
SMILES: C=C(C)C(CCC(C)=O)CC(=O)O
SELFIES: [C][=C][Branch1][C][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)
Topological polar surface area: 54.4
XLogP: 1.3
The molecule is a trisaccharide consisting of two beta-D-galactopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc and a beta-(1->3)-galactobiose.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][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][Ring1][Branch1][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19+,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl substituent are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate.
IUPAC name: [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
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)CCCCCCC/C=C\CCCCCCCC)COP(=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][=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-1][O-1]
InChI: InChI=1S/C43H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,41H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/p-2/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m1/s1
Topological polar surface area: 125.0
XLogP: 12.0
The molecule is an organic phosphonate having O-1-carboxyvinyl and C-carboxy substituents. It is an organic phosphonate and a phosphonic ester. It is a conjugate acid of a 1-carboxylatovinyl carboxylatophosphonate(3-).
IUPAC name: 2-[carboxy(hydroxy)phosphoryl]oxyprop-2-enoic acid
SMILES: C=C(OP(=O)(O)C(=O)O)C(=O)O
SELFIES: [C][=C][Branch1][=C][O][P][=Branch1][C][=O][Branch1][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)
Topological polar surface area: 121.0
XLogP: -0.7
The molecule is an hydroperoxy(hydroxy)icosatetraenoate that is the conjugate base of (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoic acid; major species at pH 7.3. It is a conjugate base of a (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoic acid.
IUPAC name: (5S,6R,7E,9E,11Z,13E,15S)-15-hydroperoxy-5,6-dihydroxyicosa-7,9,11,13-tetraenoate
SMILES: CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch2][/C][=C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H32O6/c1-2-3-8-12-17(26-25)13-9-6-4-5-7-10-14-18(21)19(22)15-11-16-20(23)24/h4-7,9-10,13-14,17-19,21-22,25H,2-3,8,11-12,15-16H2,1H3,(H,23,24)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1
Topological polar surface area: 110.0
XLogP: 3.8