introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organophosphate oxoanion which is obtained from 2',3'-cyclic AMP by removal of a proton from the cyclic phosphate group. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2',3'-cyclic AMP.
IUPAC name: [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxido-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)([O-])O[C@H]21
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][Ring1][#Branch1][Ring1][N]
InChI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 158.0
XLogP: -2.6
The molecule is an organosulfonate oxoanion arising from deprotonation of the sulfo and carboxy groups of 3-sulfolactic acid. It is a hydroxy monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a 3-sulfolactic acid.
IUPAC name: 2-hydroxy-3-sulfonatopropanoate
SMILES: O=C([O-])C(O)CS(=O)(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2
Topological polar surface area: 126.0
XLogP: -1.4
The molecule is a quaternary ammonium ion that is (13S,14R)-1,13-dihydroxy-N-methylcanadine in which the alcoholic hydroxy group at position 13 has been converted into the corresponding acetate ester. It derives from a (13S,14R)-1,13-dihydroxy-N-methylcanadine.
IUPAC name: [(1R,21S)-3-hydroxy-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-yl] acetate
SMILES: COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(c(O)c3[C@@H]1[C@H]2OC(C)=O)OCO4
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][N+1][Branch1][C][C][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][#Branch1][C@@H1][Ring1][N][C@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O][O][C][O][Ring1][=C]
InChI: InChI=1S/C23H25NO7/c1-12(25)31-22-14-5-6-16(27-3)21(28-4)15(14)10-24(2)8-7-13-9-17-23(30-11-29-17)20(26)18(13)19(22)24/h5-6,9,19,22H,7-8,10-11H2,1-4H3/p+1/t19-,22+,24?/m1/s1
Topological polar surface area: 83.4
XLogP: 2.2
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-2,12,15,18,21,24,27-heptaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]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][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C51H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19,22-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,31-30+/t40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 389.0
XLogP: 4.8
The molecule is an N-methylglycine that is glycine carrying two N-methyl substituents. It has a role as a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a N-methyl-amino acid and a member of N-methylglycines. It is a tautomer of a N,N-dimethylglycine zwitterion.
IUPAC name: 2-(dimethylamino)acetic acid
SMILES: CN(C)CC(=O)O
SELFIES: [C][N][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
Topological polar surface area: 40.5
XLogP: -2.9
The molecule is a 3-hydroxy fatty acid produced by Mycobacterium tuberculosis. It has a role as a bacterial metabolite. It is a mycolic acid, a 3-hydroxy fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a dihydroxy mycolate.
IUPAC name: 2-[1-hydroxy-18-[2-(17-hydroxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(O)C(C)CCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C82H162O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-81,83-84H,4-75H2,1-3H3,(H,85,86)
Topological polar surface area: 77.8
XLogP: 38.6
The molecule is a phthalate that is the dianion obtained by the deprotonation of the carboxy groups of terephthalic acid. It is a conjugate base of a terephthalate(1-).
IUPAC name: terephthalate
SMILES: O=C([O-])c1ccc(C(=O)[O-])cc1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2
Topological polar surface area: 80.3
XLogP: 3.3
The molecule is a member of the class of benzoates obtained by deprotonation of the carboxy group of any 4-hydroxy-3-polyprenylbenzoic acid; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-polyprenylbenzoic acid.
IUPAC name: 4-carboxy-2-(3-methylbut-2-enyl)phenolate
SMILES: CC(C)=CCc1cc(C(=O)O)ccc1[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O-1]
InChI: InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1
Topological polar surface area: 60.4
XLogP: 3.7
The molecule is a dipeptide comprising of beta-alanine and 3-methyl-L-histidine units. It has a role as an animal metabolite and a mouse metabolite. It is a beta-alanine derivative and a dipeptide. It is a tautomer of an anserine zwitterion.
IUPAC name: (2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
SMILES: Cn1cncc1C[C@H](N=C(O)CCN)C(=O)O
SELFIES: [C][N][C][=N][C][=C][Ring1][Branch1][C][C@H1][Branch1][=Branch2][N][=C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
Topological polar surface area: 110.0
XLogP: -4.0
The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and an (acetylamino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a monohydroxypyridine, a pyridine alkaloid and a member of acetamides. It derives from a hydride of a 2,2'-bipyridine.
IUPAC name: N-[(4-oxo-6-pyridin-2-yl-1H-pyridin-2-yl)methyl]acetamide
SMILES: CC(O)=NCc1cc(O)cc(-c2ccccn2)n1
SELFIES: [C][C][Branch1][C][O][=N][C][C][=C][C][Branch1][C][O][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][=N]
InChI: InChI=1S/C13H13N3O2/c1-9(17)15-8-10-6-11(18)7-13(16-10)12-4-2-3-5-14-12/h2-7H,8H2,1H3,(H,15,17)(H,16,18)
Topological polar surface area: 71.1
XLogP: -0.1
The molecule is a pyridazinone and a member of benzimidazoles. It has a role as a cardiotonic drug, a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.
IUPAC name: 3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILES: COc1ccc(-c2nc3cc(C4=NN=C(O)CC4C)ccc3[nH]2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][C][=C][C][Branch1][=N][C][=N][N][=C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][=C][NH1][Ring1][P][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)
Topological polar surface area: 79.4
XLogP: 2.7
The molecule is a nucleoside analogue that is adenine in which the nitrogen at position 9 has been substituted by a tetrahydrofuran-2-yl group. It is an adenylate cyclase inhibitor. It has a role as an EC 4.6.1.1 (adenylate cyclase) inhibitor. It is a nucleoside analogue and a member of oxolanes. It derives from an adenine.
IUPAC name: 9-(oxolan-2-yl)purin-6-amine
SMILES: Nc1ncnc2c1ncn2C1CCCO1
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][C][C][O][Ring1][Branch1]
InChI: InChI=1S/C9H11N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2,(H2,10,11,12)
Topological polar surface area: 78.8
XLogP: 0.4
The molecule is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0).
IUPAC name: [(2R,3S,4S,5S,6S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-oxidophosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
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-1][=N][C@@H1][Branch2][#Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O][C@H1][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(63)61-40(44(64)41(62)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-81-87(77,78)86-59-55(75)51(71)50(70)54(74)58(59)84-60-56(76)46(66)45(65)42(83-60)39-82-88(79,80)85-57-52(72)48(68)47(67)49(69)53(57)73/h40-42,44-60,62,64-76H,3-39H2,1-2H3,(H,61,63)(H,77,78)(H,79,80)/p-2/t40-,41?,42+,44-,45+,46-,47?,48-,49+,50+,51+,52+,53+,54-,55+,56-,57?,58+,59+,60-/m0/s1
Topological polar surface area: 448.0
XLogP: 6.6
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-formyl-8-demethylriboflavin 5'-phosphate.
IUPAC name: [(2R,3S,4S)-5-(8-formyl-7-methyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate
SMILES: Cc1cc2nc3c([O-])nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C=O
SELFIES: [C][C][=C][C][N][=C][C][Branch1][C][O-1][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][C][=O]
InChI: InChI=1S/C17H19N4O10P/c1-7-2-9-10(3-8(7)5-22)21(15-13(18-9)16(26)20-17(27)19-15)4-11(23)14(25)12(24)6-31-32(28,29)30/h2-3,5,11-12,14,23-25H,4,6H2,1H3,(H,20,26,27)(H2,28,29,30)/p-3/t11-,12+,14-/m0/s1
Topological polar surface area: 231.0
XLogP: -2.6
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a palmitoyl (hexadecanoyl) group attached to the nitrogen. It has a role as an epitope. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexadecanamide
SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(44)41-32(31-49-40-39(48)38(47)37(46)34(30-42)50-40)36(45)33(43)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-34,36-40,42-43,45-48H,3-31H2,1-2H3,(H,41,44)/t32-,33+,34+,36-,37-,38-,39+,40-/m0/s1
Topological polar surface area: 169.0
XLogP: 10.6
The molecule is a member of the class of oxazolidines that is 1,3-oxazolidin-2-one in which the hydrogen attached to the nitrogen is replaced by an N-{[(5-nitro-2-furyl)methylene]amino} group. It has antibacterial and antiprotozoal properties, and is used in the treatment of giardiasis and cholera. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an antitrichomonal drug, an antiinfective agent and an antibacterial drug. It is a member of oxazolidines and a nitrofuran antibiotic.
IUPAC name: 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
SMILES: O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1
SELFIES: [O][=C][O][C][C][N][Ring1][Branch1][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2]
InChI: InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+
Topological polar surface area: 101.0
XLogP: -0.1
The molecule is an organic heteropentacyclic compound that is 2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoline substituted at position 3 by both hydroxy and tert-butyl groups. It has a role as a dopaminergic antagonist. It is an organic heteropentacyclic compound, a tertiary alcohol, a tertiary amino compound and an amino alcohol.
IUPAC name: (1R,6R,8R)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
SMILES: CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C@@][Branch1][C][O][C][C][N][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#C][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1
Topological polar surface area: 23.5
XLogP: 5.0
The molecule is a trisaccharide that is lactose in which the hydroxy group at position 3 of the glucosyl moiety has undergone formal condensation with the anomeric hydroxy group of fucose (6-deoxy-L-galactose) to give the corresponding glycoside. Found in human milk. It has a role as a human metabolite. It derives from a lactose.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](CO)OC(O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][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][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O15/c1-4-7(21)9(23)11(25)17(29-4)33-15-13(27)16(28)30-6(3-20)14(15)32-18-12(26)10(24)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10-,11-,12+,13+,14+,15+,16?,17-,18-/m0/s1
Topological polar surface area: 248.0
XLogP: -5.8
The molecule is a branched heptasaccharide derivative comprising one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.
IUPAC name: (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-[(2S,3S,4R,5R)-2-[[(2R,3S,4S,5S)-3-[(2R,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[[(2R,3S,4S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxolan-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](OC[C@H]4O[C@H](OC[C@H]5OC(O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][#Branch1][S][O][C][C@H1][O][C@@H1][Branch2][=Branch1][#C][O][C@@H1][C@@H1][Branch2][Branch1][=C][O][C][C@H1][O][C@H1][Branch1][P][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][N][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][#C][O]
InChI: InChI=1S/C36H60O30/c37-1-8-15(41)21(47)25(51)31(58-8)54-6-13-18(44)24(50)34(62-13)65-28-19(45)10(3-39)60-35(28)56-7-14-27(26(52)32(63-14)55-5-12-17(43)22(48)30(53)57-12)64-36-29(20(46)11(4-40)61-36)66-33-23(49)16(42)9(2-38)59-33/h8-53H,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-/m1/s1
Topological polar surface area: 464.0
XLogP: -10.1
The molecule is an O-acylcarnitine in which the acyl group specified is pimelyl. It has a role as a metabolite. It derives from a pimelic acid.
IUPAC name: 3-(6-carboxyhexanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H25NO6/c1-15(2,3)10-11(9-13(18)19)21-14(20)8-6-4-5-7-12(16)17/h11H,4-10H2,1-3H3,(H-,16,17,18,19)
Topological polar surface area: 104.0
XLogP: 1.1
The molecule is a 1,2-diacyl-sn-glycerol 3-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of 1,2-dioctanoyl-sn-glycerol 3-diphosphate. It is a conjugate base of a 1,2-dioctanoyl-sn-glycerol 3-diphosphate.
IUPAC name: [[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl] phosphate
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])[O-])OC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C19H38O11P2/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24)/p-3/t17-/m1/s1
Topological polar surface area: 174.0
XLogP: 2.9
The molecule is a non-ionic gadolinium chelate having a macrocyclic triamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent.
IUPAC name: 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)
SMILES: CN=C([O-])CN(CCN(CCN(CC(=O)O)CC([O-])=NC)CC(=O)[O-])CC(=O)O.[Gd+3]
SELFIES: [C][N][=C][Branch1][C][O-1][C][N][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O-1][=N][C][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O].[Gd+3]
InChI: InChI=1S/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3
Topological polar surface area: 188.0
The molecule is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is a conjugate base of a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid.
IUPAC name: (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate
SMILES: CC/C=C\C/C=C\C=C\C(CCCCCCCC(=O)[O-])OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][=N][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+
Topological polar surface area: 69.6
XLogP: 5.4
The molecule is ergotaman bearing a hydroxy group at the 12' position, isopropyl groups at the 2' and 5'alpha positions, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. It derives from a hydride of an ergotaman.
IUPAC name: (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES: CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](N=C(O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
SELFIES: [C][C][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@][Branch1][C][O][O][C@][Branch2][Ring2][Ring1][N][=C][Branch1][C][O][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][=Branch1][Ring2][Ring1][=C]
InChI: InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1
Topological polar surface area: 118.0
XLogP: 2.4