introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a papulacandin that is papulacandin A in which the (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position is replaced by a (2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoyl chain. It is the major carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a disaccharide derivative, a papulacandin and an organic heterotricyclic compound. It derives from an alpha-lactose.
IUPAC name: [(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
SMILES: CCC(O)/C=C/C=C\C=C\C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)/C=C/C=C/C[C@H](O)/C(C)=C/C=C/CC[C@@H](C)CC)[C@@H](O)[C@@]3(OCc4cc(O)cc(O)c43)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][C][Branch1][C][O][/C][=C][/C][=C][\C][=C][\C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][=Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][=C][O][C][=Branch1][C][=O][/C][=C][/C][=C][/C][C@H1][Branch1][C][O][/C][Branch1][C][C][=C][/C][=C][/C][C][C@@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@][Branch2][Ring1][Ring1][O][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][O][O][C@@H1][Ring2][Ring2][=Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][P][O]
InChI: InChI=1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7-,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28-,31?,33-,35+,36+,40-,41-,42+,43+,44-,45+,46-,47-/m0/s1
Topological polar surface area: 272.0
XLogP: 3.5
The molecule is a methylhistidine in which the methyl group is located at N-3. It has a role as a human metabolite. It is a non-proteinogenic alpha-amino acid and a methylhistidine. It is a tautomer of a 3-methylhistidine zwitterion.
IUPAC name: 2-amino-3-(3-methylimidazol-4-yl)propanoic acid
SMILES: Cn1cncc1CC(N)C(=O)O
SELFIES: [C][N][C][=N][C][=C][Ring1][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)
Topological polar surface area: 81.1
XLogP: -3.3
The molecule is a steroid sulfate that is (24S)-24-hydroxycholesterol carrying a single sulfo substituent at the O-3 position. It is a steroid sulfate and a 24-hydroxy steroid. It derives from a (24S)-24-hydroxycholesterol. It is a conjugate acid of a (24S)-hydroxycholesterol 3-sulfate(1-).
IUPAC name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES: CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C27H46O5S/c1-17(2)25(28)11-6-18(3)22-9-10-23-21-8-7-19-16-20(32-33(29,30)31)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28H,6,8-16H2,1-5H3,(H,29,30,31)/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1
Topological polar surface area: 92.2
XLogP: 6.6
The molecule is a 1,2-diacyl-sn-glycerol where oleoyl and decanoyl are the 1- and 2-acyl groups, respectively. It is a 1,2-diacyl-sn-glycerol and a decanoate ester. It derives from an oleic acid.
IUPAC name: [(2S)-2-decanoyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C31H58O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-19-10-8-6-4-2/h14-15,29,32H,3-13,16-28H2,1-2H3/b15-14-/t29-/m0/s1
Topological polar surface area: 72.8
XLogP: 10.9
The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of 3-(5-oxoisoxazolin-4-yl)-L-alanine; major species at pH 7.3. It is a tautomer of a 3-(5-oxoisoxazolin-4-yl)-L-alanine.
IUPAC name: (2S)-2-azaniumyl-3-(5-oxo-2H-1,2-oxazol-4-yl)propanoate
SMILES: N[C@@H](Cc1c[nH]oc1=O)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][NH1][O][C][Ring1][Branch1][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1
Topological polar surface area: 106.0
XLogP: -2.4
The molecule is a triterpene consisting of hopane having a C=C double bond at the 22(29)-position. It derives from a hydride of a hopane.
IUPAC name: (3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
SMILES: C=C(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][=C][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1
Topological polar surface area: 0.0
XLogP: 11.4
The molecule is a member of the class of hydroxybiphenyls formed formally by chlorination of biphenyl-4,4'-diol at C-3, -3', -5 and -5'. It is a dichlorobenzene and a member of hydroxybiphenyls. It derives from a biphenyl-4,4'-diol and a 3,3',5,5'-tetrachlorobiphenyl.
IUPAC name: 2,6-dichloro-4-(3,5-dichloro-4-hydroxyphenyl)phenol
SMILES: Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl
SELFIES: [O][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=C][Ring1][S][Cl]
InChI: InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
Topological polar surface area: 40.5
XLogP: 5.4
The molecule is a retinoid that is all-trans-3,4-didehydroretinol in which the double bond alpha- to the the terminal hydroxy group has been reduced to a single bond. It is a retinoid and a primary alcohol. It derives from an all-trans-3,4-didehydroretinol.
IUPAC name: (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)CCO)C(C)(C)CC=C1
SELFIES: [C][C][=C][Branch1][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-12,17,21H,13-15H2,1-5H3/b9-6+,12-11+,16-8+
Topological polar surface area: 20.2
XLogP: 5.3
The molecule is a tetrathionate ion. It is a conjugate base of a tetrathionic acid. It is a conjugate acid of a tetrathionate(2-).
SMILES: O=S(=O)([O-])SSS(=O)(=O)O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][S][S][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1
Topological polar surface area: 179.0
XLogP: -1.0
The molecule is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-octanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-octanoyl-(2S)-hydroxyglycine.
IUPAC name: (2S)-2-hydroxy-2-(octanoylamino)acetate
SMILES: CCCCCCCC([O-])=N[C@@H](O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H19NO4/c1-2-3-4-5-6-7-8(12)11-9(13)10(14)15/h9,13H,2-7H2,1H3,(H,11,12)(H,14,15)/p-1/t9-/m0/s1
Topological polar surface area: 89.5
XLogP: 2.2
The molecule is an enamide resulting from the formal condensation of the carboxy group of (Z)-11-methyldodec-2-enoic acid with the amino group of cyclopropylamine. It is an enamide, a fatty amide and a secondary carboxamide. It derives from a cyclopropylamine.
IUPAC name: (Z)-N-cyclopropyl-11-methyldodec-2-enamide
SMILES: CC(C)CCCCCCC/C=C\C(O)=NC1CC1
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][/C][=C][\C][Branch1][C][O][=N][C][C][C][Ring1][Ring1]
InChI: InChI=1S/C16H29NO/c1-14(2)10-8-6-4-3-5-7-9-11-16(18)17-15-12-13-15/h9,11,14-15H,3-8,10,12-13H2,1-2H3,(H,17,18)/b11-9-
Topological polar surface area: 29.1
XLogP: 5.4
The molecule is a member of the class of cleistanthins that is cleistanthin A in which the hydroxy group at position 4 of the glucoside moiety has been converted to the corresponding 2,3-di-O-methyl-beta-D-xylopyranoside. It is a member of cleistanthins and a disaccharide derivative. It derives from a cleistanthin B.
IUPAC name: 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
SMILES: COc1cc2c(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](OC)[C@H]4OC)[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring1][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][=Branch2][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][=C][Branch2][Ring1][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring2][=Branch1][C][=C][Ring2][Ring2][#Branch2][O][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C34H38O16/c1-40-20-8-15-16(9-21(20)41-2)28(17-11-44-32(39)25(17)24(15)14-5-6-19-22(7-14)47-13-46-19)49-33-27(38)26(37)30(23(10-35)48-33)50-34-31(43-4)29(42-3)18(36)12-45-34/h5-9,18,23,26-27,29-31,33-38H,10-13H2,1-4H3/t18-,23-,26-,27-,29+,30-,31-,33+,34+/m1/s1
Topological polar surface area: 200.0
XLogP: 0.8
The molecule is a member of isobacteriochlorins. It has a role as an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a sirohydrochlorin(8-).
IUPAC name: 3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid
SMILES: C[C@@]1(CC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)[C@H]1CCC(=O)O)c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O
SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=Branch2][=Branch1][=Branch2][=C][C][NH1][C][Branch2][Ring2][=C][C][=C][NH1][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][Ring2][=N][Ring1][S][C@H1][Ring2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring2][C][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][P][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/t23-,24-,41+,42+/m1/s1
Topological polar surface area: 356.0
XLogP: 0.9
The molecule is a hydroxychrysene that is chrysene in which the hydrogen at position 3 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.
IUPAC name: chrysen-3-ol
SMILES: Oc1ccc2ccc3c4ccccc4ccc3c2c1
SELFIES: [O][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][Ring1][=C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C18H12O/c19-14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h1-11,19H
Topological polar surface area: 20.2
XLogP: 5.2
The molecule is an L-alpha-amino acid zwitterion formed from ovothiol C by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It derives from a L-histidine zwitterion. It is a tautomer of an ovothiol C.
IUPAC name: (2S)-2-(dimethylazaniumyl)-3-(3-methyl-5-sulfanylimidazol-4-yl)propanoate
SMILES: CN(C)[C@@H](Cc1c(S)ncn1C)C(=O)O
SELFIES: [C][N][Branch1][C][C][C@@H1][Branch1][=N][C][C][=C][Branch1][C][S][N][=C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H15N3O2S/c1-11(2)7(9(13)14)4-6-8(15)10-5-12(6)3/h5,7,15H,4H2,1-3H3,(H,13,14)/t7-/m0/s1
Topological polar surface area: 63.4
XLogP: -1.2
The molecule is molybdopterin cytosine dinucleotide protonated to pH 7.3 It is a conjugate base of a molybdopterin cytosine dinucleotide.
IUPAC name: [[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@H]4Nc5[nH]c(=N)nc([O-])c5N[C@H]4C(S)=C3S)[C@@H](O)[C@H]2O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Branch1][P][C@@H1][O][C@H1][Branch2][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@H1][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O-1][C][=Ring1][Branch2][N][C@H1][Ring1][N][C][Branch1][C][S][=C][Ring1][P][S][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][O][C][Branch1][C][O-1][=N][Ring2][Ring2][O]
InChI: InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/p-3/t5-,6-,8+,10-,11-,16-,17-/m1/s1
Topological polar surface area: 319.0
XLogP: -6.3
The molecule is a L-valine derivative that is 3-methyl-L-valine in which carboxy OH group is replaced by a methylnitrilo group and the one of the amino hydrogens is replaced by a (2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl group. It is a potent MMP9 and ADAM10 metalloprotease inhibitor with IC50 of 2.5 and 5.3 nM, respectively. It has a role as an apoptosis inducer, an antineoplastic agent, a matrix metalloproteinase inhibitor and an EC 3.4.24.* (metalloendopeptidase) inhibitor. It is a L-valine derivative, an aldehyde and a member of hydroxylamines.
IUPAC name: (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
SMILES: CN=C(O)[C@@H](N=C(O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C
SELFIES: [C][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][=C][N][=C][Branch1][C][O][C@H1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][Branch1][C][O][C][=O][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1
Topological polar surface area: 98.7
XLogP: 2.9
The molecule is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-6B. It is a conjugate base of a cobalt-precorrin-6B.
IUPAC name: cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate
SMILES: C[C@@]1(CC(=O)[O-])C2=NC(=C1CCC(=O)[O-])C[C@]1(C)N=C(CC3=N[C@H]([C@H](CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])[C@]3(C)[N-]C(=C2)[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C(CCC(=O)[O-])=C1CC(=O)[O-].[Co]
SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=N][C][=Branch1][O][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][C@][Branch1][C][C][N][=C][Branch2][Branch1][S][C][C][=N][C@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@][Ring1][=Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1][C@][Branch1][C][C][N-1][C][=Branch1][Branch1][=C][Ring2][Ring2][Ring1][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@][Ring1][N][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][N][C][C][=Branch1][C][=O][O-1].[Co]
InChI: InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/p-9/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1
Topological polar surface area: 359.0
The molecule is a beta-D-glucoside in which the anomeric substituent is specified as 2,2,2-trichloroethyl. It has a role as a metabolite. It is an organochlorine compound and a beta-D-glucoside.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2,2,2-trichloroethoxy)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][O][O][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C8H13Cl3O6/c9-8(10,11)2-16-7-6(15)5(14)4(13)3(1-12)17-7/h3-7,12-15H,1-2H2/t3-,4-,5+,6-,7-/m1/s1
Topological polar surface area: 99.4
XLogP: -0.3
The molecule is a linear tetrapyrrole anion obtained by deprotonation of both the carboxy groups of 5-oxo-delta-bilirubin (more correctly known as 10-oxo-delta-bilirubin; see comment). It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a 5-oxo-delta-bilirubin.
IUPAC name: 3-[(2Z)-2-[[3-(2-carboxylatoethyl)-5-[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate
SMILES: C=CC1=C(C)C(O)=N/C1=C\c1[nH]c(C(=O)c2[nH]c(/C=C3\N=C(O)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)c(C=C)c1C
SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=N][/C][Ring1][#Branch1][=C][\C][NH1][C][Branch2][Ring2][#C][C][=Branch1][C][=O][C][NH1][C][Branch2][Ring1][=Branch1][/C][=C][\N][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][#Branch1][C][=C][Branch1][Ring1][C][=C][C][=Ring2][Ring1][P][C]
InChI: InChI=1S/C33H34N4O7/c1-7-19-17(5)32(43)36-24(19)13-23-15(3)20(8-2)30(34-23)31(42)29-16(4)21(9-11-27(38)39)25(35-29)14-26-22(10-12-28(40)41)18(6)33(44)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/p-2/b24-13-,26-14-
Topological polar surface area: 187.0
XLogP: 4.2
The molecule is dianion of 2-N,6-O-disulfo-D-glucosamine arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is a conjugate base of a 2-N,6-O-disulfo-D-glucosamine.
IUPAC name: [(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(sulfonatoamino)hexyl] sulfate
SMILES: O=C[C@H](NS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)[O-]
SELFIES: [O][=C][C@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/p-2/t3-,4+,5+,6+/m0/s1
Topological polar surface area: 230.0
XLogP: -4.7
The molecule is a hexadienoic acid with double bonds at C-2 and C-4; it has four geometrical isomers, of which the trans,trans-form is naturally occurring. It is a hexadienoic acid, a polyunsaturated fatty acid, a medium-chain fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a sorbate.
IUPAC name: (2E,4E)-hexa-2,4-dienoic acid
SMILES: C/C=C/C=C/C(=O)O
SELFIES: [C][/C][=C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
Topological polar surface area: 37.3
XLogP: 1.3
The molecule is an indole and a polycyclic heteroarene. It has a role as an Escherichia coli metabolite. It is a tautomer of a 3H-indole.
IUPAC name: 1H-indole
SMILES: c1ccc2[nH]ccc2c1
SELFIES: [C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
Topological polar surface area: 15.8
XLogP: 2.1
The molecule is a dibenzazecine alkaloid, an organic heterotetracyclic compound, a tertiary amino compound, a cyclic ketone, a cyclic acetal and an aromatic ether.
IUPAC name: 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
SMILES: COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][O][C][O][Ring1][#Branch2]
InChI: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
Topological polar surface area: 57.2
XLogP: 2.9
The molecule is the S-phenacyl derivative of N-acetyl-L-cysteine. It is a S-substituted N-acetyl-L-cysteine and an organic sulfide. It derives from an acetophenone.
IUPAC name: (2R)-2-acetamido-3-phenacylsulfanylpropanoic acid
SMILES: CC(O)=N[C@@H](CSCC(=O)c1ccccc1)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][S][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H15NO4S/c1-9(15)14-11(13(17)18)7-19-8-12(16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)(H,17,18)/t11-/m0/s1
Topological polar surface area: 109.0
XLogP: 1.2
The molecule is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 2'. It has a role as an anti-inflammatory agent. It is a member of phenols and a member of chalcones. It derives from a trans-chalcone.
IUPAC name: (E)-1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one
SMILES: O=C(/C=C/c1ccccc1)c1ccccc1O
SELFIES: [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+
Topological polar surface area: 37.3
XLogP: 3.9
The molecule is a diarylheptanoid that is 3-heptanone substituted by a 4-hydroxyphenyl group at positions 1 and 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a ketone.
IUPAC name: 1,7-bis(4-hydroxyphenyl)heptan-3-one
SMILES: O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1
SELFIES: [O][=C][Branch1][S][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,21-22H,1-4,7,10H2
Topological polar surface area: 57.5
XLogP: 3.9
The molecule is conjugate base of alpha-D-glucosamine 1-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of an alpha-D-glucosamine 1-phosphate.
IUPAC name: [(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6-/m1/s1
Topological polar surface area: 170.0
XLogP: -6.4