introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid and an organic heterotricyclic compound.
IUPAC name: [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate
SMILES: C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(C)=O)[C@H](O)[C@@]23C(=C[C@H](OC(=O)CC(C)C)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
SELFIES: [C][=C][/C][Branch1][C][C][=C][\C][C@][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][C][O][C@@][C][=Branch2][Ring1][#Branch1][=C][C@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][Branch2][Ring1][=N][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C@H1][Ring2][Ring1][Ring2][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C31H44O10/c1-10-17(4)11-12-30(9)18(5)26(37-19(6)32)27(36)31-23(28(38-20(7)33)41-29(31)39-21(8)34)14-22(15-24(30)31)40-25(35)13-16(2)3/h10-11,14,16,18,22,24,26-29,36H,1,12-13,15H2,2-9H3/b17-11-/t18-,22+,24+,26-,27+,28+,29-,30-,31-/m1/s1
Topological polar surface area: 135.0
XLogP: 4.5
The molecule is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of methylphosphonic acid. It is a conjugate base of a methylphosphonate(1-).
IUPAC name: methyl-dioxido-oxo-lambda5-phosphane
SMILES: CP(=O)([O-])[O-]
SELFIES: [C][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/p-2
Topological polar surface area: 63.2
XLogP: -1.8
The molecule is a dicarboxylic acid monoanion that is the conjugate base of butynedioic acid. It is a conjugate base of a butynedioic acid. It is a conjugate acid of an acetylenedicarboxylate(2-).
IUPAC name: 4-hydroxy-4-oxobut-2-ynoate
SMILES: O=C([O-])C#CC(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][#C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-1
Topological polar surface area: 77.4
XLogP: 0.8
The molecule is a cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has been hydroxylated at the carbon bearing the two methyl groups and in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been hydroxylated at position 8 while the hydroxy group at position 3 has undergone addition to the double bond to give the corresponding oxolane. It has a role as a drug metabolite. It is a cyclosporin A derivative, a member of oxolanes and a tertiary alcohol. It derives from a cyclosporin A metabolite M8.
IUPAC name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(2R,3R)-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]-9-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES: CC[C@@H]1N=C(O)[C@H]([C@@H]2OC(CCO)C[C@H]2C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)(C)O)N(C)C(=O)[C@@H](C)N=C(O)[C@H](C)N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N=C(O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
SELFIES: [C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][=C][C@@H1][O][C][Branch1][Ring2][C][C][O][C][C@H1][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Ring2][#Branch1][Ring2][=O]
InChI: InChI=1S/C62H111N11O14/c1-24-42-57(81)67(17)32-47(75)68(18)43(27-33(2)3)54(78)66-48(36(8)9)60(84)69(19)44(28-34(4)5)53(77)63-39(13)52(76)64-40(14)56(80)71(21)46(31-62(15,16)86)59(83)70(20)45(29-35(6)7)58(82)72(22)49(37(10)11)61(85)73(23)50(55(79)65-42)51-38(12)30-41(87-51)25-26-74/h33-46,48-51,74,86H,24-32H2,1-23H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t38-,39+,40-,41?,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1
Topological polar surface area: 308.0
XLogP: 4.7
The molecule is a stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 3' and methoxy groups at positions 2', 4' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a stilbenoid, a polyphenol and a member of methoxybenzenes.
IUPAC name: 3-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]-2,6-dimethoxyphenol
SMILES: COc1cc(O)cc(/C=C/c2ccc(OC)c(O)c2OC)c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring1][Ring2][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C17H18O5/c1-20-14-9-11(8-13(18)10-14)4-5-12-6-7-15(21-2)16(19)17(12)22-3/h4-10,18-19H,1-3H3/b5-4+
Topological polar surface area: 68.2
XLogP: 3.4
The molecule is a monovalent inorganic anion that consists of antimonic acid where one of the three OH groups has been deprotonated. It is an antimony oxoanion and a monovalent inorganic anion. It is a conjugate base of an antimonic acid. It is a conjugate acid of an antimonate(2-).
IUPAC name: dihydrogen stiborate
SMILES: [O-].[OH-].[OH-].[O].[Sb+2]
SELFIES: [O-1].[OH1-1].[OH1-1].[OH0].[Sb+2]
InChI: InChI=1S/2H2O.2O.Sb/h2*1H2;;;/q;;;-1;+2/p-2
Topological polar surface area: 80.6
The molecule is a member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a methyl group, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It is a metabolite of diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene and a member of phenylureas.
IUPAC name: 1-(3,4-dichlorophenyl)-3-methylurea
SMILES: CN=C(O)Nc1ccc(Cl)c(Cl)c1
SELFIES: [C][N][=C][Branch1][C][O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
Topological polar surface area: 41.1
XLogP: 2.9
The molecule is an O-phosphonatooxyserine(2-) that is the dianion of O-phospho-D-serine. It has a role as a human metabolite. It is a conjugate base of an O-phospho-D-serine.
IUPAC name: (2R)-2-azaniumyl-3-phosphonatooxypropanoate
SMILES: N[C@H](COP(=O)([O-])O)C(=O)[O-]
SELFIES: [N][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1
Topological polar surface area: 140.0
XLogP: -4.7
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (S)-4-amino-5-oxopentanoic acid. It is a monocarboxylic acid anion and a gamma-amino acid anion. It derives from a valerate. It is a conjugate base of a (S)-4-amino-5-oxopentanoic acid.
IUPAC name: (4S)-4-amino-5-oxopentanoate
SMILES: N[C@H](C=O)CCC(=O)[O-]
SELFIES: [N][C@H1][Branch1][Ring1][C][=O][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/p-1/t4-/m0/s1
Topological polar surface area: 83.2
XLogP: -2.9
The molecule is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z-hexadecenyl) and arachidonoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring1][C][O][/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][N]
InChI: InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,33,36,40H,3-10,12,14-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,22-21-,28-26-,36-33-/t40-/m1/s1
Topological polar surface area: 122.0
XLogP: 12.2
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid.
IUPAC name: (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=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][O-1]
InChI: InChI=1S/C30H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-29H2,1H3,(H,31,32)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 40.1
XLogP: 11.0
The molecule is a lysophosphatidylcholine 22:4 in which the acyl group is specified as (7Z,10Z,13Z,16Z)-docosatetraenoyl and is located at position 1. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
IUPAC name: [(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
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][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C30H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,18-19,29,32H,5-8,11,14,17,20-28H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t29-/m1/s1
Topological polar surface area: 105.0
XLogP: 5.8
The molecule is a fluoroquinolone antibiotic that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, 7 and 8 by 2-fluoroethyl, carboxy, fluoro, 4-methylpiperazin-1-yl and fluoro groups, respectively. It is active against many Gram-positive and Gram-negative bacteria. It has a role as a topoisomerase IV inhibitor, an antibacterial drug and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of quinolines, a fluoroquinolone antibiotic, a difluorobenzene, a N-alkylpiperazine and a monocarboxylic acid.
IUPAC name: 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILES: CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
SELFIES: [C][N][C][C][N][Branch2][Ring2][Ring1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][Ring2][C][C][F][C][Ring1][=N][=C][Ring2][Ring1][C][F][C][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)
Topological polar surface area: 64.099
XLogP: -0.1
The molecule is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted by a methoxy group at position 4 and a propan-2-yl group at position 1 which in turn is substituted by a hydroxy group and a 3-hydroxy-4-methoxyphenyl group at position 1. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a cyclic ketone, a member of phenols, an aromatic ether, an epoxide and a secondary alcohol.
IUPAC name: 1-[1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILES: COC1=CC(=O)C2(C(C)C(O)c3ccc(OC)c(O)c3)OC2C1=O
SELFIES: [C][O][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][Ring1][S][C][Ring2][Ring1][Branch1][=O]
InChI: InChI=1S/C17H18O7/c1-8(14(20)9-4-5-11(22-2)10(18)6-9)17-13(19)7-12(23-3)15(21)16(17)24-17/h4-8,14,16,18,20H,1-3H3
Topological polar surface area: 106.0
XLogP: 0.8
The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with ethanol. It is the anti-oxidative component of peanut seed testa. It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor, an antibacterial agent, an antioxidant, an apoptosis inducer and a plant metabolite. It is an ethyl ester and a member of catechols. It derives from a 3,4-dihydroxybenzoic acid.
IUPAC name: ethyl 3,4-dihydroxybenzoate
SMILES: CCOC(=O)c1ccc(O)c(O)c1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3
Topological polar surface area: 66.8
XLogP: 1.8
The molecule is a hydroperoxy polyunsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid. Major species at pH 7.3. It is a conjugate base of a (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid.
IUPAC name: (11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate
SMILES: CCCCC[C@@H](/C=C/C=C\CCCCCCCCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][Ring1][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b11-9-,17-14+/t19-/m0/s1
Topological polar surface area: 69.6
XLogP: 7.1
The molecule is a limonoid that is 4,4,8-trimethylandrosta-1,16-diene substituted by a furan-3-yl group at position 17, oxo groups at positions 3 and 15, a hydroxy group at position 16 and an acetoxy group at position 7. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid and an enol.
IUPAC name: [(5R,7R,8R,9R,10R,13R,14R)-17-(furan-3-yl)-16-hydroxy-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(c4ccoc4)=C(O)C(=O)[C@H]3[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Branch1][C][O][C][=Branch1][C][=O][C@H1][Ring1][=N][C@@][Ring1][P][Ring2][Ring1][=N][C]
InChI: InChI=1S/C28H34O6/c1-15(29)34-20-13-18-25(2,3)19(30)8-11-26(18,4)17-7-10-27(5)21(16-9-12-33-14-16)22(31)23(32)24(27)28(17,20)6/h8-9,11-12,14,17-18,20,24,31H,7,10,13H2,1-6H3/t17-,18+,20-,24-,26-,27+,28+/m1/s1
Topological polar surface area: 93.8
XLogP: 4.7
The molecule is a glycosyloxyflavone that is flavonol substituted by a beta-D-galactopyranosyl moiety at position 3 vis a glycosidic linkage. It is a D-galactoside, a monosaccharide derivative and a glycosyloxyflavone. It derives from a flavonol.
IUPAC name: 2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12
SELFIES: [O][=C][C][Branch2][Ring1][Branch1][O][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][N][Ring1][=Branch1]
InChI: InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21?/m1/s1
Topological polar surface area: 126.0
XLogP: 1.2
The molecule is an organophosphate oxoanion that is the dianion of D-glucopyranose 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a fundamental metabolite. It is a conjugate base of a D-glucopyranose 1-phosphate.
IUPAC name: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: O=P([O-])([O-])OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1
Topological polar surface area: 163.0
XLogP: -4.0
The molecule is an oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle. It has a role as a fundamental metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-oxoglutarate(1-).
IUPAC name: 2-oxopentanedioic acid
SMILES: O=C(O)CCC(=O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
Topological polar surface area: 91.7
XLogP: -0.9
The molecule is an amino trisaccharide comprising N-acetyl-beta-D-galactosaminyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannose residues linked sequentially (1->4) and (1->2). It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-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](O)[C@@H](CO)O[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)9(4-26)37-21(11)39-18-10(5-27)38-22(12(16(18)33)24-7(2)29)40-19-17(34)14(31)8(3-25)36-20(19)35/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14-,15-,16-,17+,18-,19+,20+,21+,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.3
The molecule is a cytochalasan alkaloid found in Chaetomium globosum.( Compound class : cytochalasan alkaloid) It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
IUPAC name: (1R,3E,6R,7E,9S,11E,13R,14S,15S,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione
SMILES: C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N=C(O)[C@]32C(=O)/C=C/C(=O)[C@@H]1O
SELFIES: [C][/C][=C][\C@@H1][Branch1][C][C][C][/C][=C][/C@H1][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@][Ring1][S][Ring2][Ring1][Branch2][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][C@@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C32H38N2O6/c1-17-8-7-10-22-29(38)31(4,40)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(39)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37-38,40H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31-,32+/m0/s1
Topological polar surface area: 140.0
XLogP: 2.7
The molecule is an alpha-L-fucoside comprising D-glucitol having an alpha-L-fucosyl group attached at the 3-position as well as a beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It derives from a D-glucitol.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,5,6-tetrahydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxyoxan-4-yl]oxy-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-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]([C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)CO)[C@H](O)CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][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][Branch2][Ring1][=C][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][Branch1][C][O][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Ring2][Ring1][#C][O][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][Ring2][Branch1][Ring2][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]
InChI: InChI=1S/C38H67NO29/c1-9-18(48)22(52)25(55)35(59-9)64-29(12(46)4-40)30(13(47)5-41)65-38-28(58)33(21(51)15(7-43)62-38)68-34-17(39-11(3)45)32(67-37-27(57)24(54)20(50)14(6-42)61-37)31(16(8-44)63-34)66-36-26(56)23(53)19(49)10(2)60-36/h9-10,12-38,40-44,46-58H,4-8H2,1-3H3,(H,39,45)/t9-,10-,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-/m0/s1
Topological polar surface area: 486.0
XLogP: -11.1
The molecule is a tetrapeptide composed of two L-cysteine units joined to two L-histidine units by a peptide linkage. It has a role as a metabolite. It derives from a L-cysteine and a L-histidine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES: N[C@@H](CS)C(O)=N[C@@H](CS)C(O)=N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H26N8O5S2/c19-11(5-32)15(27)26-14(6-33)17(29)24-12(1-9-3-20-7-22-9)16(28)25-13(18(30)31)2-10-4-21-8-23-10/h3-4,7-8,11-14,32-33H,1-2,5-6,19H2,(H,20,22)(H,21,23)(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t11-,12-,13-,14-/m0/s1
Topological polar surface area: 210.0
XLogP: -4.4