introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 15-methylhexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
IUPAC name: (E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-15-methylhexadec-2-enamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2O[C@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(O)nc4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2N=C(O)/C=C/CCCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][=Branch1][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][#C][C][C@@H1][Branch1][C][O][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][N][=C][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][#Branch1][O]
InChI: InChI=1S/C40H66N4O16/c1-21(2)15-13-11-9-7-5-4-6-8-10-12-14-16-26(48)42-29-33(53)30(50)24(57-39(29)60-38-28(41-22(3)46)32(52)31(51)25(20-45)58-38)19-23(47)36-34(54)35(55)37(59-36)44-18-17-27(49)43-40(44)56/h14,16-18,21,23-25,28-39,45,47,50-55H,4-13,15,19-20H2,1-3H3,(H,41,46)(H,42,48)(H,43,49,56)/b16-14+/t23-,24-,25-,28-,29-,30+,31-,32-,33-,34+,35-,36-,37-,38-,39+/m1/s1
Topological polar surface area: 306.0
XLogP: 1.3
The molecule is a D-glucopyranose 6-phosphate where alpha-D-glucose is the sugar component. It has a role as a mouse metabolite. It derives from an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 6-phosphate(2-).
IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
Topological polar surface area: 157.0
XLogP: -4.2
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoylacetic acid. It has a role as a metabolite and a mouse metabolite. It derives from a 3-oxo-3-phenylpropionic acid.
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] 3-oxo-3-phenylpropanethioate
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)c1ccccc1
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][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 406.0
XLogP: -4.1
The molecule is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0).
IUPAC name: [(2S,3S)-3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C([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](CO)[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][Branch1][C][O][C][Branch1][C][O-1][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][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][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C54H106NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(58)53(67)55-39(43(59)40(57)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-70-74(68,69)73-52-49(65)47(63)46(62)48(64)51(52)72-54-50(66)45(61)44(60)42(37-56)71-54/h39-52,54,56-66H,3-38H2,1-2H3,(H,55,67)(H,68,69)/p-1/t39-,40?,41?,42+,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,54-/m0/s1
Topological polar surface area: 329.0
XLogP: 10.3
The molecule is an enoate ester that is the 1-methacryloyl derivative of propane-1,2-diol. It has a role as a polymerisation monomer. It derives from a propane-1,2-diol and a methacrylic acid.
IUPAC name: 2-hydroxypropyl 2-methylprop-2-enoate
SMILES: C=C(C)C(=O)OCC(C)O
SELFIES: [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O]
InChI: InChI=1S/C7H12O3/c1-5(2)7(9)10-4-6(3)8/h6,8H,1,4H2,2-3H3
Topological polar surface area: 46.5
XLogP: 1.0
The molecule is a glycine derivative that is the methyl ester of hippuric acid. It has a role as a metabolite. It is a glycine derivative and a methyl ester. It derives from a N-benzoylglycine.
IUPAC name: methyl 2-benzamidoacetate
SMILES: COC(=O)CN=C(O)c1ccccc1
SELFIES: [C][O][C][=Branch1][C][=O][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)
Topological polar surface area: 55.4
XLogP: 0.8
The molecule is a limonoid based on a mexicanolide-type skeleton isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a 2-methylbutyric acid.
IUPAC name: [(1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylbutanoate
SMILES: CCC(C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13[C@@H]1CC(=O)O[C@@H](c4ccoc4)[C@]1(C)CC[C@H]23
SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C@][Branch1][C][C][C][=Branch1][C][=O][C@@][Ring1][#C][Branch1][C][O][C@H1][O][C@][Ring1][Ring1][C@@H1][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C@][Ring1][N][Branch1][C][C][C][C][C@H1][Ring2][Ring1][=Branch2][Ring1][P]
InChI: InChI=1S/C32H42O10/c1-8-16(2)24(35)41-26-28(3,4)19(13-21(33)38-7)30(6)18-9-11-29(5)20(32(18)27(42-32)31(26,37)25(30)36)14-22(34)40-23(29)17-10-12-39-15-17/h10,12,15-16,18-20,23,26-27,37H,8-9,11,13-14H2,1-7H3/t16?,18-,19+,20-,23+,26+,27-,29-,30-,31+,32-/m1/s1
Topological polar surface area: 142.0
XLogP: 3.2
The molecule is a 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices. It has a role as a flavouring agent, an antibacterial agent and a plant metabolite.
IUPAC name: (E)-hex-2-enal
SMILES: CCC/C=C/C=O
SELFIES: [C][C][C][/C][=C][/C][=O]
InChI: InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+
Topological polar surface area: 17.1
XLogP: 1.5
The molecule is the dianion resulting from deprotonation of the phosphate group as well as removal of the acidic proton from the carbon adjacent to the 2-oxo group of precursor Z. It is a conjugate base of a precursor Z(1-).
IUPAC name: 5-amino-14-oxido-7,14-dioxo-13,15,18-trioxa-2,4,6,9-tetraza-14lambda5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4,11-trien-11-olate
SMILES: N=c1nc([O-])c2c([nH]1)NC1OC3COP(=O)(O)OC3=C([O-])C1N2
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Ring1][Branch2][=C][Branch1][C][O-1][C][Ring1][=N][N][Ring2][Ring1][C]
InChI: InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,9,12,16H,1H2,(H,18,19)(H4,11,13,14,15,17)/p-2
Topological polar surface area: 182.0
XLogP: -2.5
The molecule is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid It has a role as a bacterial metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid.
IUPAC name: (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILES: O=C([O-])[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O-1][C@][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring1][#C]
InChI: InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/p-1/t3-,4+,5+,6+,7+,9-/m0/s1
Topological polar surface area: 171.0
XLogP: -2.8
The molecule is a fenchane monoterpenoid that is substituted by methyl groups at positions 3, 5, and 5, and by both a hydroxy group and a 3-oxobut-1-en-1-yl group at position 4. It is a fenchane monoterpenoid and an enone.
IUPAC name: 4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
SMILES: CC(=O)/C=C/C1(O)C(C)=CC(=O)CC1(C)C
SELFIES: [C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][C][Ring1][=Branch2][Branch1][C][C][C]
InChI: InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+
Topological polar surface area: 54.4
XLogP: 0.5
The molecule is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and stearoyl (octadecanoyl) respectively. It derives from a N-acetylsphingosine and an octadecanoic acid.
IUPAC name: [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCCCCCC)N=C(C)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][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][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C38H73NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,32,36-37,41H,4-29,31,33-34H2,1-3H3,(H,39,40)/b32-30+/t36-,37+/m0/s1
Topological polar surface area: 75.6
XLogP: 14.5
The molecule is a synthetic galactosylfructose disaccharide used in the treatment of constipation and hepatic encephalopathy. It has a role as a laxative and a gastrointestinal drug.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.3
The molecule is a divalent inorganic anion obtained by removal of both protons from molybdic acid It has a role as an Escherichia coli metabolite. It is a divalent inorganic anion and a molybdenum oxoanion. It is a conjugate base of a hydrogenmolybdate.
IUPAC name: dioxido(dioxo)molybdenum
SMILES: [Mo].[O-].[O-].[O].[O]
SELFIES: [Mo].[O-1].[O-1].[OH0].[OH0]
InChI: InChI=1S/Mo.4O/q;;;2*-1
Topological polar surface area: 80.3
The molecule is the (S)-enantiomer of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid. It is a conjugate acid of a (S)-imazamox(1-). It is an enantiomer of a (R)-imazamox.
IUPAC name: 5-(methoxymethyl)-2-[(4S)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]pyridine-3-carboxylic acid
SMILES: COCc1cnc(C2=NC(=O)[C@](C)(C(C)C)N2)c(C(=O)O)c1
SELFIES: [C][O][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/t15-/m0/s1
Topological polar surface area: 101.0
XLogP: 0.9
The molecule is a dipeptide that consists of two piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a dipeptide.
IUPAC name: N-[2-[2-[3-[[1-amino-6-[(5-nitrofuran-2-carbonyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[1-[3-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]propanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide
SMILES: N=C(O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])o1)N=C(O)CCOCCOCCN=C(O)C1CCN(C(=O)C2CCN(C(=O)CCOCCOCCN=C(O)CCCc3c[nH]c4ccccc34)CC2)CC1
SELFIES: [N][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][N][=C][Branch1][C][O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][C][C][N][Branch2][Branch1][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][#C][C][C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C49H71N9O14/c50-46(62)40(9-3-4-19-52-48(64)41-11-12-45(72-41)58(66)67)55-43(60)17-26-68-30-32-71-29-21-53-47(63)35-13-24-57(25-14-35)49(65)36-15-22-56(23-16-36)44(61)18-27-69-31-33-70-28-20-51-42(59)10-5-6-37-34-54-39-8-2-1-7-38(37)39/h1-2,7-8,11-12,34-36,40,54H,3-6,9-10,13-33H2,(H2,50,62)(H,51,59)(H,52,64)(H,53,63)(H,55,60)
Topological polar surface area: 312.0
XLogP: 0.3
The molecule is an apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having an aldehyde group in the 8'-position and an (R)-hydroxy substituent at the 3-position. It has a role as a plant metabolite. It is an enal and an apo carotenoid triterpenoid.
IUPAC name: (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)C(C)(C)C[C@H](O)C1
SELFIES: [C][C][=C][Branch2][Ring1][#C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][\C][C][=O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][Ring2][Ring1][#C]
InChI: InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1
Topological polar surface area: 37.3
XLogP: 8.1
The molecule is the S-(trans-3-methylglutaconyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A and an (E)-3-methylglutaconic acid. It is a conjugate acid of a trans-3-methylglutaconyl-CoA(5-).
IUPAC name: (E)-5-[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]ethylsulfanyl]-3-methyl-5-oxopent-2-enoic acid
SMILES: C/C(=C\C(=O)O)CC(=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][=Branch1][#Branch1][=C][\C][=Branch1][C][=O][O][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/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-8+/t15-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 426.0
XLogP: -5.1
The molecule is a hydrazone obtained by formal condensation of the two carbonyl groups of methylglyoxal with the primary amino groups of two molecules of aminoguanidine. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It is a hydrazone and a member of guanidines. It derives from a methylglyoxal and an aminoguanidine. It is a conjugate base of a mitoguazone(2+).
IUPAC name: 2-[(E)-[(1E)-1-(diaminomethylidenehydrazinylidene)propan-2-ylidene]amino]guanidine
SMILES: CC(/C=N/NC(=N)N)=N\NC(=N)N
SELFIES: [C][C][Branch1][=Branch2][/C][=N][/N][C][=Branch1][C][=N][N][=N][\N][C][=Branch1][C][=N][N]
InChI: InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3+
Topological polar surface area: 154.0
XLogP: -2.2
The molecule is the pteridine that is lumazine substituted with methyl groups at C-6 and -7 and with a 1-D-ribityl group on N-8. It has a role as an Escherichia coli metabolite and a cofactor. It derives from a lumazine and a ribitol. It is a conjugate acid of a 6,7-dimethyl-8-(1-D-ribityl)lumazine(1-).
IUPAC name: 6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridine-2,4-dione
SMILES: Cc1nc2c(O)nc(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
SELFIES: [C][C][N][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1
Topological polar surface area: 155.0
XLogP: -2.7
The molecule is a member of the class of prostaglandins B that is prosta-8(12),13-dien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 13E,15S-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin B1(1-).
IUPAC name: 7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoic acid
SMILES: CCCCC[C@H](O)/C=C/C1=C(CCCCCCC(=O)O)C(=O)CC1
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][C][Ring1][#C]
InChI: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1
Topological polar surface area: 74.6
XLogP: 4.0
The molecule is a cholesterol ester obtained by the formal condensation of cholesterol with cis-9-heptadecenoic acid. It has a role as a mouse metabolite. It derives from a (9Z)-heptadecenoic acid.
IUPAC name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate
SMILES: CCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
SELFIES: [C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]
InChI: InChI=1S/C44H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h13-14,25,34-35,37-41H,7-12,15-24,26-33H2,1-6H3/b14-13-/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
Topological polar surface area: 26.3
XLogP: 16.1
The molecule is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (3Z,6Z)-dodeca-3,6-dien-1-yl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamate.
IUPAC name: [(3Z,6Z)-dodeca-3,6-dienyl]sulfamic acid
SMILES: CCCCC/C=C\C/C=C\CCNS(=O)(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C12H23NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(14,15)16/h6-7,9-10,13H,2-5,8,11-12H2,1H3,(H,14,15,16)/b7-6-,10-9-
Topological polar surface area: 74.8
XLogP: 3.2
The molecule is a trisaccharide consisting of D-mannopyranose residue and two D-arabinofuranose residues joined in sequence by (1->2) and (1->5) glycosidic bonds. It derives from a D-Manp-(1->2)-D-Araf.
IUPAC name: (3S,4S,5S,6R)-2-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[[(2R,3S,4S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1OC(O[C@@H]2C(OC[C@H]3OC(O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C][Branch2][Ring1][S][O][C@@H1][C][Branch1][P][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][P][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][O][O]
InChI: InChI=1S/C16H28O14/c17-1-4-7(19)10(22)12(24)15(28-4)30-13-9(21)5(2-18)29-16(13)26-3-6-8(20)11(23)14(25)27-6/h4-25H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14?,15?,16?/m1/s1
Topological polar surface area: 228.0
XLogP: -5.1
The molecule is an optically active form of monosodium glutamate having D-configuration. It contains a D-glutamate(1-). It is an enantiomer of a monosodium L-glutamate.
IUPAC name: sodium;(2R)-2-azaniumylpentanedioate
SMILES: N[C@H](CCC(=O)[O-])C(=O)O.[Na+]
SELFIES: [N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O].[Na+1]
InChI: InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m1./s1
Topological polar surface area: 108.0
The molecule is the organic cation that is the conjugate acid of S-acetylcysteamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a S-acetylcysteamine.
IUPAC name: 2-acetylsulfanylethylazanium
SMILES: CC(=O)SCC[NH3+]
SELFIES: [C][C][=Branch1][C][=O][S][C][C][NH3+1]
InChI: InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1
Topological polar surface area: 70.0
XLogP: -0.3