introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, an aromatic amine, an aromatic ether, a member of acrylamides, a N-acylpiperidine and a tertiary carboxamide.
IUPAC name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
SELFIES: [C][=C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring2][Branch2][N][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][C][Ring2][Ring1][=N]
InChI: InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
Topological polar surface area: 99.2
XLogP: 3.6
The molecule is the ethyl ester of mandelic acid. It is an ethyl ester and a secondary alcohol. It derives from a mandelic acid.
IUPAC name: ethyl 2-hydroxy-2-phenylacetate
SMILES: CCOC(=O)C(O)c1ccccc1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3
Topological polar surface area: 46.5
XLogP: 1.5
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 (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-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] (8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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][=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/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 406.0
XLogP: -0.4
The molecule is a 3-sn-phosphatidyl-L-serine in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It derives from a heptadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-).
IUPAC name: (2S)-2-amino-3-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)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][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][#Branch1][C][O][C][=Branch1][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@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,39-40H,3-10,12,14-16,18,20,22,24-26,28,30-38,44H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,19-17-,23-21-,29-27-/t39-,40+/m1/s1
Topological polar surface area: 172.0
XLogP: 9.6
The molecule is a member of the class of propane-1,3-diols that is propane-1,3-diol substituted by 4-hydroxy-3-methoxyphenyl groups at positions 1 and 2 respectively. It has a role as a plant metabolite. It is a member of propane-1,3-diols and a member of guaiacols.
IUPAC name: 1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
SMILES: COc1cc(C(O)C(CO)c2ccc(O)c(OC)c2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3
Topological polar surface area: 99.4
XLogP: 1.4
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 2-ethoxyethoxy group. It has a role as a human urinary metabolite. It is a diether and a monocarboxylic acid.
IUPAC name: 2-(2-ethoxyethoxy)acetic acid
SMILES: CCOCCOCC(=O)O
SELFIES: [C][C][O][C][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12O4/c1-2-9-3-4-10-5-6(7)8/h2-5H2,1H3,(H,7,8)
Topological polar surface area: 55.8
XLogP: -0.1
The molecule is a 9-HPETE in which the 9-hydroxy group has S stereochemistry. It has a role as a mouse metabolite. It derives from an icosa-5,7,11,14-tetraenoic acid. It is a conjugate acid of a 9(S)-HPETE(1-). It is an enantiomer of a 9(R)-HPETE.
IUPAC name: (5Z,7E,9S,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C@@H1][Branch1][=N][/C][=C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1
Topological polar surface area: 66.8
XLogP: 5.2
The molecule is a 6-hydroxyheptanoic acid that has R configuration at the chiral centre. It is an enantiomer of a (6S)-6-hydroxyheptanoic acid.
IUPAC name: (6R)-6-hydroxyheptanoic acid
SMILES: C[C@@H](O)CCCCC(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14O3/c1-6(8)4-2-3-5-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)/t6-/m1/s1
Topological polar surface area: 57.5
XLogP: 0.5
The molecule is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as hexadec-9-enoyl. It has a role as a Mycoplasma genitalium metabolite.
IUPAC name: [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
SMILES: CCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC=CCCCCCC
SELFIES: [C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][=N][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][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C]
InChI: InChI=1S/C44H77N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h13-16,31-32,36-37,41-43,50-51H,3-12,17-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/t36-,37-,41-,42-,43-/m1/s1
Topological polar surface area: 263.0
XLogP: 7.8
The molecule is a sesquiterpenoid primary alcohol, being methanol in which one of the methyl hydrogens is substituted by a 2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It is a sesquiterpenoid, a primary alcohol, a member of octahydronaphthalenes and a homoallylic alcohol. It derives from a hydride of a drimane.
IUPAC name: [(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
SMILES: CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO
SELFIES: [C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][O]
InChI: InChI=1S/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1
Topological polar surface area: 20.2
XLogP: 3.9
The molecule is a member of the class of phenylethanolamines that is 2-amino-1-phenylethanol substituted by a methyl group at position 2 and a phenolic hydroxy group at position 1. A sympathomimetic agent , it is used in the treatment of hypotension. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent.
IUPAC name: 3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol
SMILES: C[C@H](N)[C@H](O)c1cccc(O)c1
SELFIES: [C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1
Topological polar surface area: 66.5
XLogP: -0.4
The molecule is an aminopyrimidine having the amino group at the 4-position together with methyl and phosphooxymethyl groups at the 2- and 5-positions respectively. It has a role as an Escherichia coli metabolite. It is a monoalkyl phosphate and an aminopyrimidine. It is a conjugate acid of a 4-amino-2-methyl-5-phosphonatooxymethylpyrimidine(2-).
IUPAC name: (4-amino-2-methylpyrimidin-5-yl)methyl dihydrogen phosphate
SMILES: Cc1ncc(COP(=O)(O)O)c(=N)[nH]1
SELFIES: [C][C][=N][C][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=N][NH1][Ring1][=N]
InChI: InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)
Topological polar surface area: 119.0
XLogP: -1.7
The molecule is an ammonium ion that is the conjugate acid of m-tyramine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a m-tyramine.
IUPAC name: 2-(3-hydroxyphenyl)ethylazanium
SMILES: [NH3+]CCc1cccc(O)c1
SELFIES: [NH3+1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2/p+1
Topological polar surface area: 47.9
XLogP: 0.9
The molecule is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 24-sulfate. It is a conjugate base of a (24S)-hydroxycholesterol 24-sulfate.
IUPAC name: [(3S,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] sulfate
SMILES: CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring2][Branch2][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C27H46O5S/c1-17(2)25(32-33(29,30)31)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28H,6,8-16H2,1-5H3,(H,29,30,31)/p-1/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1
Topological polar surface area: 95.0
XLogP: 6.6
The molecule is a hydrochloride salt prepared from anileridine and two molar equivalents of hydrogen chloride. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It contains a 1-(5-isoquinolinesulfonyl)-2-methylpiperazine(2+).
IUPAC name: 5-(2-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
SMILES: CC1CNCCN1S(=O)(=O)c1cccc2cnccc12.Cl.Cl
SELFIES: [C][C][C][N][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1].[Cl].[Cl]
InChI: InChI=1S/C14H17N3O2S.2ClH/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14;;/h2-6,10-11,16H,7-9H2,1H3;2*1H
Topological polar surface area: 70.7
The molecule is a non-proteinogenic L-amino acid that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminopropanoic acid
SMILES: CC(O)=N[C@H]1[C@@H](OC[C@H](N)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][N][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]
InChI: InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1
Topological polar surface area: 172.0
XLogP: -5.6
The molecule is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a TG(14:0/16:0/18:1).
IUPAC name: [(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
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][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h24-25,48H,4-23,26-47H2,1-3H3/b25-24-/t48-/m1/s1
Topological polar surface area: 78.9
XLogP: 21.0
The molecule is a germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. It has a role as a plant metabolite and a volatile oil component. It is a germacrane sesquiterpenoid and a tertiary alcohol.
IUPAC name: 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]propan-2-ol
SMILES: C/C1=C\C[C@H](C(C)(C)O)CC/C(C)=C/CC1
SELFIES: [C][/C][=C][\C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C][/C][Branch1][C][C][=C][/C][C][Ring1][#C]
InChI: InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,14,16H,5,7-8,10-11H2,1-4H3/b12-6+,13-9+/t14-/m1/s1
Topological polar surface area: 20.2
XLogP: 3.1
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(2E,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-2,19,22,25,28,31-hexaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC/C=C/C(=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][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C55H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,35-34+/t44-,48-,49-,50+,54-/m1/s1
Topological polar surface area: 400.0
XLogP: 7.3
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-7-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-7-hydroxyhept-2-enoic acid. It is a conjugate acid of an oscr#7(1-).
IUPAC name: (E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
SMILES: C[C@@H]1O[C@@H](OCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][=N][O][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring1][P][O]
InChI: InChI=1S/C13H22O6/c1-9-10(14)8-11(15)13(19-9)18-7-5-3-2-4-6-12(16)17/h4,6,9-11,13-15H,2-3,5,7-8H2,1H3,(H,16,17)/b6-4+/t9-,10+,11+,13+/m0/s1
Topological polar surface area: 96.2
XLogP: 0.4
The molecule is a 1-acyl-sn-glycerophosphoserine in which the acyl group is specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-sn-glycero-3-phosphoserine(1-).
IUPAC name: (2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
SMILES: CCCCCCCCCCCCCCCCCC(=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/C24H48NO9P/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/h21-22,26H,2-20,25H2,1H3,(H,28,29)(H,30,31)/t21-,22+/m1/s1
Topological polar surface area: 166.0
XLogP: 3.1
The molecule is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. It is a natural dye isolated from the insect species Kermes ilices. It has a role as an animal metabolite and a dye. It is a tetrahydroxyanthraquinone and a monocarboxylic acid. It is a conjugate acid of a kermesate.
IUPAC name: 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
SMILES: Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cc(O)c(O)c1C2=O
SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][Ring1][=C][=O]
InChI: InChI=1S/C16H10O8/c1-4-9-5(2-6(17)10(4)16(23)24)13(20)12-11(15(9)22)7(18)3-8(19)14(12)21/h2-3,17-19,21H,1H3,(H,23,24)
Topological polar surface area: 152.0
XLogP: 3.0
The molecule is an anthocyanin cation that is cyanidin substituted at position 3 by a 6-O-(Z-4 coumaryl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a cyanidin cation and a cis-4-coumaric acid.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O=c1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](C[O+]=C(O)C=Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)cc1-2
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch2][Ring2][Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][O+1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][=C][Ring2][Ring2][#Branch2][Ring2][Ring2][Branch1]
InChI: InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24-,26-,27+,28-,30-/m1/s1
Topological polar surface area: 208.0
The molecule is a linear amino pentasaccharide comprising three N-acetyl-beta-D-glucosamine residues, connected via beta-D-galactose residues in (1->3), (1->4), (1->3) and (1->3) linkages respectively. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][=Branch1][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][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][Ring1][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][P][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Branch1][N][O]
InChI: InChI=1S/C36H61N3O26/c1-9(45)37-17-24(52)28(15(7-43)57-32(17)56)62-35-27(55)31(22(50)14(6-42)59-35)65-34-19(39-11(3)47)25(53)29(16(8-44)61-34)63-36-26(54)30(21(49)13(5-41)60-36)64-33-18(38-10(2)46)23(51)20(48)12(4-40)58-33/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25-,26-,27-,28-,29-,30+,31+,32-,33+,34+,35+,36+/m1/s1
Topological polar surface area: 454.0
XLogP: -10.1
The molecule is a phosphatidylglycerol (18:3/16:0) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and hexadecanoyl respectoively. It has a role as a Brassica napus metabolite. It derives from an alpha-linolenic acid and a hexadecanoic acid.
IUPAC name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC
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][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37-38,41-42H,3-4,6,8-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b7-5-,13-11-,18-17-
Topological polar surface area: 149.0
XLogP: 11.0