introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 6-hydro-beta-NAD; major species at pH 7.3. It is a conjugate base of a 6-hydro-beta-NAD.
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: N=C([O-])C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)CC=C1
SELFIES: [N][=C][Branch1][C][O-1][C][=C][N][Branch2][Branch1][S][C@@H1][O][C@H1][Branch2][Ring2][P][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][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][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O][C][C][=C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-2,4,7-8,10-11,13-16,20-21,29-32H,3,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Topological polar surface area: 323.0
XLogP: -6.0
The molecule is a dipeptide formed from L-alanyl and glycine residues. It has a role as a metabolite. It is a tautomer of an Ala-Gly zwitterion.
IUPAC name: 2-[[(2S)-2-aminopropanoyl]amino]acetic acid
SMILES: C[C@H](N)C(O)=NCC(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1
Topological polar surface area: 92.4
XLogP: -3.7
The molecule is an acylcholine obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of choline. It derives from an oleic acid.
IUPAC name: trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium
SMILES: CCCCCCCC/C=C\CCCCCCCC(=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][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C23H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h12-13H,5-11,14-22H2,1-4H3/q+1/b13-12-
Topological polar surface area: 26.3
XLogP: 7.6
The molecule is a quercetin trissulfate having the three sulfo groups placed at the 3-, 4'- and 7-positions. It is a dihydroxyflavone and a quercetin trissulfate.
IUPAC name: [2-hydroxy-4-(5-hydroxy-4-oxo-3,7-disulfooxychromen-2-yl)phenyl] hydrogen sulfate
SMILES: O=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)c(O)c2)oc2cc(OS(=O)(=O)O)cc(O)c12
SELFIES: [O][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][N][O][C][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][P][Ring1][N]
InChI: InChI=1S/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)
Topological polar surface area: 283.0
XLogP: 0.4
The molecule is a member of the family of azadirachtins that is isolated from the neem tree (Azadirachta indica). It has a role as a hepatoprotective agent. It is an azadirachtin, an organic heterotetracyclic compound, an acetate ester, an epoxide, an enoate ester, a cyclic hemiketal, a tertiary alcohol, a secondary alcohol and a methyl ester.
IUPAC name: dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
SMILES: C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][O][C@H1][C@@H1][Branch1][C][O][C@@][Branch1][C][C][Branch2][Ring1][=Branch2][C@][O][C@@][Ring1][Ring1][Branch1][C][C][C@H1][C][C@@H1][Ring1][#Branch1][O][C@@H1][O][C][=C][C@@][Ring1][Branch1][Ring1][=Branch2][O][C@H1][C@][Ring2][Ring2][Ring1][Branch1][#C][C][O][C@][Ring1][Branch1][Branch1][C][O][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring2][Branch1]
InChI: InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1
Topological polar surface area: 215.0
XLogP: -0.6
The molecule is a dihydroxybenzoic acid that is 2,4-dihydroxybenzoic acid in which the hydrogen at position 6 is replaced by a methyl group. It has a role as a metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It is a conjugate acid of an o-orsellinate.
IUPAC name: 2,4-dihydroxy-6-methylbenzoic acid
SMILES: Cc1cc(O)cc(O)c1C(=O)O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)
Topological polar surface area: 77.8
XLogP: 1.7
The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(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][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H93N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-32-35-38-45(50)46(51)47-43(41-55-56(52,53)54-40-39-48(4,5)6)44(49)37-34-31-28-26-23-24-27-30-33-36-42(2)3/h34,37,42-45,49-50H,7-33,35-36,38-41H2,1-6H3,(H-,47,51,52,53)/b37-34+/t43-,44+,45?/m0/s1
Topological polar surface area: 128.0
XLogP: 15.0
The molecule is an organic anion obtained by selective deprotonation of the 2-hydroxy group of norsolorinic acid. It is a conjugate base of a norsolorinic acid. It is a conjugate acid of a norsolorinate(2-).
IUPAC name: 2-hexanoyl-3,6,8-trihydroxy-9,10-dioxoanthracen-1-olate
SMILES: CCCCCC(=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][Ring1][#C][=O]
InChI: InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3/p-1
Topological polar surface area: 135.0
XLogP: 4.8
The molecule is a ferroheme coordination complex bearing 1-sulfanylethyl substituents at the 8- and 13-positions. It has a role as a cofactor. It is a conjugate acid of a ferroheme c(2-).
IUPAC name: 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-bis(1-sulfanylethyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron
SMILES: CC1=C(CCC(=O)O)c2cc3[n-]c(cc4[nH]c(cc5nc(cc1n2)C(C(C)S)=C5C)c(C(C)S)c4C)c(C)c3CCC(=O)[O-].[Fe]
SELFIES: [C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][C][N-1][C][Branch2][Ring2][#C][C][=C][NH1][C][=Branch2][Ring1][O][=C][C][=N][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][=Branch1][=N][Ring1][S][C][Branch1][=Branch1][C][Branch1][C][C][S][=C][Ring1][O][C][C][Branch1][=Branch1][C][Branch1][C][C][S][=C][Ring2][Ring1][Branch1][C][=C][Branch1][C][C][C][=Ring2][Ring1][=N][C][C][C][=Branch1][C][=O][O-1].[Fe]
InChI: InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/p-2
Topological polar surface area: 103.0
The molecule is a nitrone that is the N-oxido derivative of 4-[(tert-butylimino)methyl]phenol. It has a role as a radical scavenger, an antineoplastic agent and a mammalian metabolite. It is a nitrone and a member of phenols.
IUPAC name: 4-[[tert-butyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one
SMILES: CC(C)(C)N(O)C=C1C=CC(=O)C=C1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C11H15NO2/c1-11(2,3)12(14)8-9-4-6-10(13)7-5-9/h4-8,14H,1-3H3
Topological polar surface area: 40.5
XLogP: 1.5
The molecule is a pentanone carrying an oxo substituent at position 2. It has a role as a plant metabolite. It is a methyl ketone and a pentanone.
IUPAC name: pentan-2-one
SMILES: CCCC(C)=O
SELFIES: [C][C][C][C][Branch1][C][C][=O]
InChI: InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
Topological polar surface area: 17.1
XLogP: 0.9
The molecule is a water-soluble buffer substance used for the preparation of the biochemical and biological buffer solutions; pKa = 6.8 at 20 鈩? It has a role as a buffer. It derives from a member of tris.
IUPAC name: 2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILES: OCC(CO)(CO)NCCCNC(CO)(CO)CO
SELFIES: [O][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][C][C][C][N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2
Topological polar surface area: 145.0
XLogP: -4.6
The molecule is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate.
IUPAC name: (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosa-5,8,14-trienoate
SMILES: CCCCC/C=C\C[C@H](O)[C@@H](O)C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/p-1/b8-6-,12-9-,13-10-/t18-,19-/m0/s1
Topological polar surface area: 80.6
XLogP: 5.1
The molecule is a glycosylgalactose derivative consisting of D-galactose having an alpha-D-N-acetylgalactosaminyl residue attached at the 3-position. It is an amino disaccharide and a glycosylgalactose derivative.
IUPAC name: N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H](CO)[C@H](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][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13?,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.2
The molecule is an azabicycloalkane that consists of ecgonine having benzoyl and 5-carboxypentyl groups attached to the hydroxy and carboxy functions respectively. It has a role as a hapten. It is an azabicycloalkane, a monocarboxylic acid and a benzoate ester. It derives from an ecgonine.
IUPAC name: 6-[(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyhexanoic acid
SMILES: CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCCCCCC(=O)O)[C@@H](OC(=O)c1ccccc1)C2
SELFIES: [C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C@@H1][Branch1][S][C][=Branch1][C][=O][O][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O]
InChI: InChI=1S/C22H29NO6/c1-23-16-11-12-17(23)20(22(27)28-13-7-3-6-10-19(24)25)18(14-16)29-21(26)15-8-4-2-5-9-15/h2,4-5,8-9,16-18,20H,3,6-7,10-14H2,1H3,(H,24,25)/t16-,17+,18-,20+/m0/s1
Topological polar surface area: 93.1
XLogP: 0.6
The molecule is a 1-acyl-sn-glycerophosphoserine compound having an oleoyl substituent at the 1-hydroxy position. It derives from a glycerol. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phosphoserine(1-).
IUPAC name: (2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
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][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1
Topological polar surface area: 166.0
XLogP: 2.1
The molecule is conjugate base of chenodeoxycholic acid; major species at pH 7.3. It has a role as a human metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of a chenodeoxycholic acid.
IUPAC name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
Topological polar surface area: 80.6
XLogP: 5.6
The molecule is a cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It derives from a digitoxigenin. It is a conjugate acid of a digitoxin(1-).
IUPAC name: 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
SELFIES: [C][C@H1][O][C@@H1][Branch2][#Branch1][Ring2][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][Ring1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][S][Ring1][N][O][C][Ring2][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][C][C][O][C@@H1][Ring2][Ring2][O][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
Topological polar surface area: 183.0
XLogP: 2.3
The molecule is a dipeptide composed of L-aspartic acid and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-serine.
IUPAC name: (3S)-3-amino-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
SMILES: N[C@@H](CC(=O)O)C(O)=N[C@@H](CO)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H12N2O6/c8-3(1-5(11)12)6(13)9-4(2-10)7(14)15/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)/t3-,4-/m0/s1
Topological polar surface area: 150.0
XLogP: -5.2
The molecule is a nitro compound in which the nitrogen of the nitro group is bonded to a chlorine. It is used as a nitrating and chlorinating agent in organic synthesis. It has a role as an oxidising agent, an apoptosis inducer and a reagent. It is a nitro compound and a chlorine molecular entity.
IUPAC name: oxido(oxo)azanium;chloride
SMILES: [Cl-].[O]N[O]
SELFIES: [Cl-1].[OH0][N][OH0]
InChI: InChI=1S/ClH.HNO2/c;2-1-3/h1H;1H/p-1
Topological polar surface area: 48.1
The molecule is the D-threo-form of isocitrate(3-). It has a role as a fundamental metabolite. It is a conjugate base of a D-threo-isocitric acid. It is an enantiomer of a L-threo-isocitrate(3-).
IUPAC name: (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate
SMILES: O=C([O-])C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1
Topological polar surface area: 141.0
XLogP: 0.1
The molecule is a dialkylglycerophosphoethanolamine in which both alkyl groups are specified as geranylgeranyl. It has a role as an Escherichia coli metabolite. It is a dialkylglycerophosphoethanolamine, an isoprenoid and an olefinic phospholipid. It is a tautomer of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: 2-aminoethyl [(2S)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@@H](COP(=O)(O)OCCN)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][C][C@@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C45H78NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45H,11-16,19-20,23-24,27-28,31-36,46H2,1-10H3,(H,47,48)/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-/m0/s1
Topological polar surface area: 100.0
XLogP: 9.7
The molecule is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a macrocycle, an organobromine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.
IUPAC name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-5-(4-hydroxyphenyl)pentanamide
SMILES: CC(C)[C@@H]1N=C(O)[C@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@H]([C@H](C)O)N2C(=O)[C@H](CC[C@H]2O)N=C(O)[C@H](CCc2ccc(O)cc2)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCc2ccc(O)cc2)N=C(O)[C@H](O)CO)C(C)C)[C@@H](C)OC1=O
SELFIES: [C][C][Branch1][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][C@H1][Ring1][#Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Branch1][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch2][Ring2][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][Ring2][#Branch1][Ring2][=O]
InChI: InChI=1S/C60H82BrN9O18/c1-29(2)47(66-51(78)31(5)62-52(79)40(63-55(82)45(76)28-71)11-9-10-34-12-18-37(73)19-13-34)56(83)68-49-33(7)88-60(87)48(30(3)4)67-54(81)43(27-36-17-24-44(75)39(61)26-36)69(8)59(86)50(32(6)72)70-46(77)25-23-42(58(70)85)65-53(80)41(64-57(49)84)22-16-35-14-20-38(74)21-15-35/h12-15,17-21,24,26,29-33,40-43,45-50,71-77H,9-11,16,22-23,25,27-28H2,1-8H3,(H,62,79)(H,63,82)(H,64,84)(H,65,80)(H,66,78)(H,67,81)(H,68,83)/t31-,32-,33+,40-,41-,42-,43-,45+,46+,47-,48-,49-,50-/m0/s1
Topological polar surface area: 412.0
XLogP: 3.7
The molecule is the simplest of the class of benzenesulfonates, in which the benzene nucleus carries no other substituents. It is a conjugate base of a benzenesulfonic acid.
IUPAC name: benzenesulfonate
SMILES: O=S(=O)([O-])c1ccccc1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1
Topological polar surface area: 65.6
XLogP: -0.1
The molecule is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion. It is a tautomer of a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.
IUPAC name: 6-azaniumyl-5-oxocyclohex-2-ene-1-carboxylate
SMILES: NC1C(=O)CC=CC1C(=O)O
SELFIES: [N][C][C][=Branch1][C][=O][C][C][=C][C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)
Topological polar surface area: 84.8
XLogP: -1.9
The molecule is a sulfur oxoacid that is sulfenic acid in which the hydrogen attached to the sulfur has been replaced by a cyano group. It has a role as an oxidising agent, an antiviral agent, an antibacterial agent, an antifungal agent, a rat metabolite and a human metabolite. It is a one-carbon compound and a sulfur oxoacid.
IUPAC name: hydroxy thiocyanate
SMILES: N#CSO
SELFIES: [N][#C][S][O]
InChI: InChI=1S/CHNOS/c2-1-4-3/h3H
Topological polar surface area: 69.3
XLogP: 0.0