introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a pentacyclic triterpenoid that is olean-18-ene substituted by a carboxy group at position 28 and oxo groups at positions 3 and 21 respectively. Isolated from the leaves of Acacia aulacocarpa, it exhibits inhibitory activity against Tie2 kinase (EC 2.7.10.1) as well as modest activity against a variety of cultured mammalian cells. It has a role as a metabolite and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pentacyclic triterpenoid and a dioxo monocarboxylic acid. It derives from a hydride of an oleanane.
IUPAC name: (4aR,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydropicene-4a-carboxylic acid
SMILES: CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1=O
SELFIES: [C][C][Branch1][C][C][C][=C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C][C][C@@][Ring2][Ring1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][S][=O]
InChI: InChI=1S/C30H44O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h16,18,20-21H,8-15,17H2,1-7H3,(H,33,34)/t18-,20+,21-,27+,28-,29-,30-/m1/s1
Topological polar surface area: 71.4
XLogP: 6.0
The molecule is a trienoic fatty acid that consists of (5Z,8E,10E)-heptadeca-5,8,10-trienoic acid bearing an additional 12S-hydroxy substituent. It is a conjugate acid of a 12(S)-HHTrE(1-).
IUPAC name: (5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
SMILES: CCCCC[C@H](O)/C=C/C=C/C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][/C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1
Topological polar surface area: 57.5
XLogP: 4.1
The molecule is an extended flavonoid that is cyclomulberrin in which the hydroxy group at position 10 has undergone oxidative cyclisation to position 3 of the 3-methylbut-2-en-1-yl substituent, with migration of the double bond into conjugation with the aromatic ring. It is a moderate inhibitor of acetylcholinesterase (IC50 = 16.2 - 36.6 muM), and a strong inhibitor of platelet-activating factor (PAF; 1-O-alkyl-2-acetyl-sn-glycero-3-phosphocholine) induced platelet aggregation. It has a role as a plant metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a platelet aggregation inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is an extended flavonoid, an organic heteropentacyclic compound, a cyclic ketone and a polyphenol. It derives from a cyclomulberrin.
IUPAC name: 11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one
SMILES: CC(C)=CC1Oc2cc(O)ccc2-c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4
SELFIES: [C][C][Branch1][C][C][=C][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][O][C][=C][C][=Branch2][Ring1][Ring1][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][Ring2][Ring1][Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C]
InChI: InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3
Topological polar surface area: 85.2
XLogP: 5.2
The molecule is an alanine derivative that is D-alanine in which one of the methyl hydrogens is replaced by a 2-thienyl group. It is a D-alpha-amino acid and a member of thiophenes. It derives from a D-alanine.
IUPAC name: (2R)-2-amino-3-thiophen-2-ylpropanoic acid
SMILES: N[C@H](Cc1cccs1)C(=O)O
SELFIES: [N][C@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m1/s1
Topological polar surface area: 91.6
XLogP: -1.7
The molecule is the conjugate base of 2-iminio-3-(7-chloroindol-3-yl)propionate arising from deprotonation of the iminio function. It is a conjugate base of a 2-iminio-3-(7-chloroindol-3-yl)propionate.
IUPAC name: 3-(7-chloro-1H-indol-3-yl)-2-iminopropanoate
SMILES: N=C(Cc1c[nH]c2c(Cl)cccc12)C(=O)[O-]
SELFIES: [N][=C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16)/p-1
Topological polar surface area: 79.8
XLogP: 2.8
The molecule is a gamma-amino acid that is butanoic acid with the amino substituent located at C-4. It has a role as a signalling molecule, a human metabolite, a Saccharomyces cerevisiae metabolite and a neurotransmitter. It is a gamma-amino acid and a monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a gamma-aminobutyrate. It is a tautomer of a gamma-aminobutyric acid zwitterion.
IUPAC name: 4-aminobutanoic acid
SMILES: NCCCC(=O)O
SELFIES: [N][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
Topological polar surface area: 63.3
XLogP: -3.2
The molecule is a monocarboxylic acid comprising 1,8-naphthyridin-4-one substituted by carboxylic acid, ethyl and methyl groups at positions 3, 1, and 7, respectively. An orally administered antibacterial, it is used in the treatment of lower urinary-tract infections due to Gram-negative bacteria, including the majority of E. coli, Enterobacter, Klebsiella, and Proteus species. It has a role as an antibacterial drug, a DNA synthesis inhibitor and an antimicrobial agent. It is a monocarboxylic acid, a 1,8-naphthyridine derivative and a quinolone antibiotic. It is a conjugate acid of a nalidixic acid anion.
IUPAC name: 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES: CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
SELFIES: [C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Ring1][#C]
InChI: InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
Topological polar surface area: 70.5
XLogP: 1.4
The molecule is a C7-cyanine dye having symmetrically-substituted 2-indolyl units at each end. It has a role as a fluorochrome. It derives from a C7-indocyanine.
IUPAC name: 2-[(1E,3E,5E,7Z)-4-methyl-7-[5-sulfo-1-(2-sulfoethyl)-3H-indol-2-ylidene]hepta-1,3,5-trienyl]-1-(2-sulfoethyl)-3H-indol-1-ium-5-sulfonate
SMILES: CC(C=CC=C1Cc2cc(S(=O)(=O)[O-])ccc2N1CCS(=O)(=O)O)=CC=CC1=[N+](CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1
SELFIES: [C][C][Branch2][Ring2][Branch1][C][=C][C][=C][C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][#Branch2][N][Ring1][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][=N+1][Branch1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C28H30N2O12S4/c1-20(4-2-6-23-16-21-18-25(45(37,38)39)8-10-27(21)29(23)12-14-43(31,32)33)5-3-7-24-17-22-19-26(46(40,41)42)9-11-28(22)30(24)13-15-44(34,35)36/h2-11,18-19H,12-17H2,1H3,(H3-,31,32,33,34,35,36,37,38,39,40,41,42)
Topological polar surface area: 260.0
XLogP: 0.9
The molecule is a proanthocyanidin consisting of two (-)-epicatechin and one (+)-catechin units joined in sequence by (4beta->8)- and (4beta->6)-linkages. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin.
IUPAC name: (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring1][#C][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring1][P]
InChI: InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37+,38-,40+,41+,42+,43+,44+/m0/s1
Topological polar surface area: 331.0
XLogP: 3.3
The molecule is an L-methionine derivative that is the amide obtained by formal condensation of the carboxy group of L-methionine with the amino group of 2-naphthylamine. It is a 2-amino-4-(methylsulfanyl)-N-(2-naphthyl)butanamide and a L-methionine derivative. It is an enantiomer of a D-methionine 2-naphthylamide.
IUPAC name: (2S)-2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide
SMILES: CSCC[C@H](N)C(O)=Nc1ccc2ccccc2c1
SELFIES: [C][S][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C15H18N2OS/c1-19-9-8-14(16)15(18)17-13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14H,8-9,16H2,1H3,(H,17,18)/t14-/m0/s1
Topological polar surface area: 80.4
XLogP: 2.5
The molecule is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have R configuration. It is an enantiomer of a (3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid.
IUPAC name: (E,3R,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILES: CC(C)n1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
SELFIES: [C][C][Branch1][C][C][N][C][Branch2][Ring1][C][/C][=C][/C@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O]
InChI: InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m0/s1
Topological polar surface area: 82.7
XLogP: 3.5
The molecule is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 6. It derives from a benzoate. It is a conjugate base of a 2,6-dimethylbenzoic acid.
IUPAC name: 2,6-dimethylbenzoate
SMILES: Cc1cccc(C)c1C(=O)[O-]
SELFIES: [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)/p-1
Topological polar surface area: 40.1
XLogP: 2.9
The molecule is a thiol that is the alpha-anomeric glycoside of L-cysteinyl-D-glucosamine with L-malic acid. It has a role as an antioxidant, a cofactor and a bacterial metabolite. It is a glycoside, a thiol and a monosaccharide derivative. It is a conjugate acid of a bacillithiol(1-).
IUPAC name: (2S)-2-[(2R,3R,4R,5S,6R)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
SMILES: N[C@@H](CS)C(O)=N[C@H]1[C@@H](O[C@@H](CC(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][S][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/t4-,5-,6+,8+,9+,10+,13-/m0/s1
Topological polar surface area: 210.0
XLogP: -5.8
The molecule is an alpha,omega-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5. It has a role as an Escherichia coli metabolite and a Daphnia magna metabolite. It is a conjugate acid of a pimelate and a pimelate(1-).
IUPAC name: heptanedioic acid
SMILES: O=C(O)CCCCCC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
Topological polar surface area: 74.6
XLogP: 0.5
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (12Z,15Z,18Z,21Z)-3-oxotetracosa-12,15,18,21-tetraenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=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][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][=Branch1][C][=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/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,31-32,34,38-40,44,56-57H,4,7,10,13,16-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 406.0
XLogP: 1.8
The molecule is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E)-5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N(2)-acetyl-N(5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group. It has a role as a siderophore. It is a hydroxamic acid, a carboxylic ester, a primary alcohol, a member of acetamides, a member of 2,5-diketopiperazines and a homoallylic alcohol. It is a conjugate acid of a desferricoprogen(3-).
IUPAC name: [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
SMILES: CC(O)=N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@@H]1N=C(O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)N=C1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Ring2][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][O][C][=Branch1][C][=O][O][C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][O][N][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C35H56N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43,51-53H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/b23-20+,24-21+,25-22+/t27-,28-,29-/m0/s1
Topological polar surface area: 276.0
XLogP: -0.1
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]octacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[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][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C51H99NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-34-37-40-47(55)52-44(42-59-51-50(58)49(57)48(56)46(41-53)60-51)45(54)39-36-33-30-27-25-26-29-32-35-38-43(2)3/h36,39,43-46,48-51,53-54,56-58H,4-35,37-38,40-42H2,1-3H3,(H,52,55)/b39-36+/t44-,45+,46+,48+,49-,50+,51+/m0/s1
Topological polar surface area: 149.0
XLogP: 16.9
The molecule is any D-hexose 6-phosphate in which the hexose is in the pyranose form. It is a conjugate acid of a D-hexopyranose 6-phosphate(2-).
IUPAC name: [(2R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1OC(O)C(O)C(O)C1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][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 the arenesulfonic acid that is benzenesulfonic acid with three nitro substituents in the 2-, 4- and 6-positions. It has a role as an epitope, an explosive and a reagent. It is a C-nitro compound and an arenesulfonic acid.
IUPAC name: 2,4,6-trinitrobenzenesulfonic acid
SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][S]
InChI: InChI=1S/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)
Topological polar surface area: 200.0
XLogP: 0.2
The molecule is a medium-chain fatty acid anion that is the conjugate base of 2-oxohexanoic acid. It is a 2-oxo monocarboxylic acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 2-oxohexanoic acid.
IUPAC name: 2-oxohexanoate
SMILES: CCCCC(=O)C(=O)[O-]
SELFIES: [C][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1
Topological polar surface area: 57.2
XLogP: 1.7
The molecule is an alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is a glutamate(1-) and a polar amino acid zwitterion. It is a conjugate base of a L-glutamic acid. It is a conjugate acid of a L-glutamate(2-). It is an enantiomer of a D-glutamate(1-).
IUPAC name: (2S)-2-azaniumylpentanedioate
SMILES: N[C@@H](CCC(=O)[O-])C(=O)O
SELFIES: [N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1
Topological polar surface area: 108.0
XLogP: -2.4
The molecule is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-arachidonoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2[O-])[C@H](O)[C@@H]1O
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][Branch2][C][O][C][=Branch1][C][=O][C][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-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O-1][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C50H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11,13,17,19,22,24,28,30,37-38,42-43,47-49,56-57H,3-10,12,14-16,18,20-21,23,25-27,29,31-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/p-2/b13-11-,19-17-,24-22-,30-28-/t42-,43-,47-,48-,49-/m1/s1
Topological polar surface area: 269.0
XLogP: 9.8
The molecule is an azulenofuran that is 3-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying additional hydroxy, methyl and hydroxymethyl substituents at positions 4, 6 and 9 respectively (the 3aR,4S,9aS,9bR-diastereomer). Found in chicory. It has a role as an antimalarial, a sedative and a plant metabolite. It is a sesquiterpene lactone, an azulenofuran, a cyclic terpene ketone, an enone, a primary alcohol and a secondary alcohol.
IUPAC name: (3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
SMILES: C=C1C(=O)O[C@@H]2[C@H]3C(CO)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C@H1][C][Branch1][Ring1][C][O][=C][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][Ring1][#C]
InChI: InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1
Topological polar surface area: 83.8
XLogP: -0.7
The molecule is a doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 4-hydroxy-L-glutamic acid. It is a L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a 4-hydroxy-L-glutamate(1-).
IUPAC name: (2S)-2-amino-4-hydroxypentanedioate
SMILES: N[C@@H](CC(O)C(=O)[O-])C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-2/t2-,3?/m0/s1
Topological polar surface area: 127.0
XLogP: -2.8
The molecule is an organic heterotricyclic compound that is 10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and an isopropyl group at position 11. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is a cyclic ether, a lactam, an organic heterotricyclic compound and an organonitrogen heterocyclic compound.
IUPAC name: (4S,7R)-7-benzyl-4-propan-2-yl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione
SMILES: CC(C)[C@@H]1N=C(O)[C@@H](Cc2ccccc2)n2c1nc1c(c2=O)C=CC=CO1
SELFIES: [C][C][Branch1][C][C][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=C][=N][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][O][Ring1][=Branch2]
InChI: InChI=1S/C21H21N3O3/c1-13(2)17-18-23-20-15(10-6-7-11-27-20)21(26)24(18)16(19(25)22-17)12-14-8-4-3-5-9-14/h3-11,13,16-17H,12H2,1-2H3,(H,22,25)/t16-,17+/m1/s1
Topological polar surface area: 71.0
XLogP: 3.1