introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the D-enantiomer of pipecolic acid. It has a role as a human metabolite. It is a conjugate base of a D-pipecolate. It is an enantiomer of a L-pipecolic acid.
IUPAC name: (2R)-piperidine-2-carboxylic acid
SMILES: O=C(O)[C@H]1CCCCN1
SELFIES: [O][=C][Branch1][C][O][C@H1][C][C][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
Topological polar surface area: 49.3
XLogP: -2.3
The molecule is a member of the class of 2-benzofurans that is 6,7-dihydro-2-benzofuran-4(5H)-one that is substituted at positions 5 and 6 by hydroxy groups, at position 5 by a methyl group and at position 1 by a (2E,4E,6S)-4,6-dimethylocta-2,4-dienoyl group (the 5S,6R-diastereoisomer). A polyketide that was first obtained from the fungus Aspergillus nidulans by using a genomic mining approach. It has a role as an antineoplastic agent and a fungal metabolite. It is a member of 2-benzofurans, a tertiary alcohol, a secondary alcohol, a cyclic ketone, a diol, a polyketide and a tertiary alpha-hydroxy ketone.
IUPAC name: (5S,6R)-1-[(2E,4E,6S)-4,6-dimethylocta-2,4-dienoyl]-5,6-dihydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one
SMILES: CC[C@H](C)/C=C(C)/C=C/C(=O)c1occ2c1C[C@@H](O)[C@](C)(O)C2=O
SELFIES: [C][C][C@H1][Branch1][C][C][/C][=C][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C19H24O5/c1-5-11(2)8-12(3)6-7-15(20)17-13-9-16(21)19(4,23)18(22)14(13)10-24-17/h6-8,10-11,16,21,23H,5,9H2,1-4H3/b7-6+,12-8+/t11-,16+,19-/m0/s1
Topological polar surface area: 87.7
XLogP: 3.2
The molecule is an indole alkaloid isolated from the red alga Martensia fragilis and has been shown to inhibit lipid peroxidation. It has a role as a metabolite and an antioxidant. It is an indole alkaloid, a member of 1,3-oxazoles, a tertiary amino compound and a monocarboxylic acid.
IUPAC name: 2-[(1S,3S)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
SMILES: CC[C@H](C)C[C@@H](c1nc(C(=O)O)c(-c2c[nH]c3ccccc23)o1)N(C)C
SELFIES: [C][C][C@H1][Branch1][C][C][C][C@@H1][Branch2][Ring1][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][Ring1][P][N][Branch1][C][C][C]
InChI: InChI=1S/C20H25N3O3/c1-5-12(2)10-16(23(3)4)19-22-17(20(24)25)18(26-19)14-11-21-15-9-7-6-8-13(14)15/h6-9,11-12,16,21H,5,10H2,1-4H3,(H,24,25)/t12-,16-/m0/s1
Topological polar surface area: 82.4
XLogP: 1.8
The molecule is a 2-oxo monocarboxylic acid that is octadecanoic acid (stearic acid) in which the hydrogens at position 2 have been replaced by an oxo group. It derives from an octadecanoic acid. It is a conjugate acid of a 2-oxooctadecanoate.
IUPAC name: 2-oxooctadecanoic acid
SMILES: CCCCCCCCCCCCCCCCC(=O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)
Topological polar surface area: 54.4
XLogP: 7.5
The molecule is an aminoglycan consisting of beta-(1->4)-linked N-acetyl-D-glucosamine residues. It has a role as a vulnerary, a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an aminoglycan and a N-acylglucosamine.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
Topological polar surface area: 119.0
XLogP: -1.7
The molecule is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-hexadecanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyltaurine.
IUPAC name: 2-(hexadecanoylamino)ethanesulfonate
SMILES: CCCCCCCCCCCCCCCC([O-])=NCCS(=O)(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)/p-1
Topological polar surface area: 94.7
XLogP: 5.7
The molecule is a member of the class of hydroquinones in which one of the ring hydrogens of hydroquinone is replaced by a tert-butyl group. It has a role as a food antioxidant.
IUPAC name: 2-tert-butylbenzene-1,4-diol
SMILES: CC(C)(C)c1cc(O)ccc1O
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3
Topological polar surface area: 40.5
XLogP: 2.8
The molecule is a sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)naphthalene-1-sulfonic acid with one of the amino groups of cadaverine. It has a role as a fluorochrome, a protective agent and an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is a sulfonamide, an aminonaphthalene, a tertiary amino compound and a primary amino compound. It derives from a cadaverine.
IUPAC name: N-(5-aminopentyl)-5-(dimethylamino)naphthalene-1-sulfonamide
SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][N][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][S]
InChI: InChI=1S/C17H25N3O2S/c1-20(2)16-10-6-9-15-14(16)8-7-11-17(15)23(21,22)19-13-5-3-4-12-18/h6-11,19H,3-5,12-13,18H2,1-2H3
Topological polar surface area: 83.8
XLogP: 2.5
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-[(4-trifluoromethyl)phenyl]octanoyl group attached to the nitrogen. It is a glycophytoceramide and an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[4-(trifluoromethyl)phenyl]octanamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCc1ccc(C(F)(F)F)cc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C39H66F3NO9/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-31(45)34(47)30(27-51-38-37(50)36(49)35(48)32(26-44)52-38)43-33(46)21-18-15-12-13-16-19-28-22-24-29(25-23-28)39(40,41)42/h22-25,30-32,34-38,44-45,47-50H,2-21,26-27H2,1H3,(H,43,46)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1
Topological polar surface area: 169.0
XLogP: 8.6
The molecule is a pentacyclic triterpenoid with formula C30H40O5, originally isolated from Tripterygium doianum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid, a cyclic terpene ketone, an enone, an aromatic ether and a member of phenols.
IUPAC name: (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-methoxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
SMILES: COc1c(O)cc2c(c1C)C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=C][C@@][Ring1][=Branch2][Branch1][C][C][C][C][C@@][Branch1][C][C][C@@H1][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@][Ring2][Ring1][Branch1][Ring1][S][C]
InChI: InChI=1S/C30H40O5/c1-17-23-18(14-20(32)24(17)35-7)28(4)11-13-30(6)22-16-27(3,25(33)34)9-8-26(22,2)10-12-29(30,5)21(28)15-19(23)31/h14-15,22,32H,8-13,16H2,1-7H3,(H,33,34)/t22-,26-,27-,28+,29-,30+/m1/s1
Topological polar surface area: 83.8
XLogP: 6.9
The molecule is a member of the class of fluorenes that is 9H-fluorene in which both of the hydrogens at position 9 have been replaced by p-hydroxyphenyl groups. It has a role as an anti-estrogen. It is a member of fluorenes and a polyphenol.
IUPAC name: 4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol
SMILES: Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring2][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C25H18O2/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-16,26-27H
Topological polar surface area: 40.5
XLogP: 6.0
The molecule is a 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain. It has a role as a drug allergen. It is a 3-(carbamoyloxymethyl)cephalosporin, a member of furans and an oxime O-ether.
IUPAC name: (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1
SELFIES: [C][O][/N][=C][Branch2][Ring2][Branch1][\C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][O][C][=Branch1][C][=N][O][C][S][C@H1][Ring1][P][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1]
InChI: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1
Topological polar surface area: 199.0
XLogP: -0.2
The molecule is a tertiary amino compound that is piperazine substituted by a benzyl group at position 1. It is a serotonergic agonist used as a recreational drug. It has a role as a xenobiotic, an environmental contaminant, a psychotropic drug and a serotonergic agonist.
IUPAC name: 1-benzylpiperazine
SMILES: c1ccc(CN2CCNCC2)cc1
SELFIES: [C][=C][C][=C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
Topological polar surface area: 15.3
XLogP: 1.3
The molecule is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
IUPAC name: (Z)-N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-15-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(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/CCCCCCCCCCCCC
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][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][C][C][C]
InChI: InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43+,45-,46-,47+,48+/m0/s1
Topological polar surface area: 149.0
XLogP: 14.7
The molecule is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (11Z)-3-oxohexadecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (11Z)-3-oxohexadecenoyl-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-[(Z)-3-oxohexadec-11-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCC/C=C\CCCCCCCC(=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][=Branch1][C][=O][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/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h7-8,23-24,26,30-32,36,48-49H,4-6,9-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/b8-7-/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 417.0
XLogP: -0.8
The molecule is a flavonoid oxoanion that is the conjugate base of 4',5,7-trihydroxy-3'-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a 4',5,7-trihydroxy-3'-methoxyflavone.
IUPAC name: 4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenolate
SMILES: COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][O][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1
Topological polar surface area: 99.0
XLogP: 2.4
The molecule is a hydroperoxy fatty acid that is (5E,7Z,10Z,13Z,15E,19Z)-docosa-5,7,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 4S-position and a hydroxy group at the 17R-position. It has a role as a metabolite. It is a hydroperoxy fatty acid and a hydroxydocosahexaenoic acid.
IUPAC name: (4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid
SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCC(=O)O)OO
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C22H32O5/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(27-26)18-19-22(24)25/h3-5,8-14,16-17,20-21,23,26H,2,6-7,15,18-19H2,1H3,(H,24,25)/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21-/m1/s1
Topological polar surface area: 87.0
XLogP: 4.1
The molecule is a gamma-lactone that is oxolan-2-one substituted by a hexyl group at position 5. It has a role as a flavouring agent, a food additive and an anticonvulsant. It is a gamma-lactone and a tetrahydrofuranone.
IUPAC name: 5-hexyloxolan-2-one
SMILES: CCCCCCC1CCC(=O)O1
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1]
InChI: InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3
Topological polar surface area: 26.3
XLogP: 2.7
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#17. It derives from an oscr#17. It is a conjugate acid of an oscr#17-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] (E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enethioate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCC/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]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][C][O][C][C][C][C][C][C][C][C][/C][=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][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][Ring2][O]
InChI: InChI=1S/C38H64N7O21P3S/c1-23-24(46)18-25(47)37(63-23)60-16-11-9-7-5-4-6-8-10-12-28(49)70-17-15-40-27(48)13-14-41-35(52)32(51)38(2,3)20-62-69(58,59)66-68(56,57)61-19-26-31(65-67(53,54)55)30(50)36(64-26)45-22-44-29-33(39)42-21-43-34(29)45/h10,12,21-26,30-32,36-37,46-47,50-51H,4-9,11,13-20H2,1-3H3,(H,40,48)(H,41,52)(H,56,57)(H,58,59)(H2,39,42,43)(H2,53,54,55)/b12-10+/t23-,24+,25+,26+,30+,31+,32-,36+,37+/m0/s1
Topological polar surface area: 448.0
XLogP: -2.8
The molecule is an (omega-1)-hydroxy fatty acid that is myristic acid in which one of the methylene hydrogens at position 13 is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a bacterial metabolite. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a 13-hydroxytetradecanoate.
IUPAC name: 13-hydroxytetradecanoic acid
SMILES: CC(O)CCCCCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H28O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)
Topological polar surface area: 57.5
XLogP: 3.6
The molecule is a member of the class of pyrrolidin-2-ones that is 3-iminopyrrolidin-2-one which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a member of phenols and a member of pyrrolidin-2-ones.
IUPAC name: 5-[(4-hydroxyphenyl)methyl]-3-imino-4,4-dimethylpyrrolidin-2-one
SMILES: CC1(C)C(=N)C(=O)NC1Cc1ccc(O)cc1
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C13H16N2O2/c1-13(2)10(15-12(17)11(13)14)7-8-3-5-9(16)6-4-8/h3-6,10,14,16H,7H2,1-2H3,(H,15,17)
Topological polar surface area: 73.2
XLogP: 1.8
The molecule is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.
IUPAC name: (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES: CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][O][C][=C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
Topological polar surface area: 118.0
XLogP: 1.9
The molecule is an alpha-D-Galp-(1->3)-D-Manp in which the mannopyranose moiety has beta- configuration at the anomeric centre. It has a role as an epitope.
IUPAC name: (2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](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][C][O][C@H1][Branch1][C][O][O][C@H1][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/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10+,11-,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2
The molecule is an indole alkaloid that is sarpagan bearing a hydroxy group at position 17. It is an indole alkaloid, a primary alcohol and a tertiary amino compound. It derives from a sarpagan.
IUPAC name: [(1S,12R,13R,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
SMILES: C/C=C1/CN2[C@@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3CO
SELFIES: [C][/C][=C][/C][N][C@@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][C@@H1][Ring1][P][C@H1][Ring1][#C][C][O]
InChI: InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15+,17+,18-/m0/s1
Topological polar surface area: 39.3
XLogP: 2.1
The molecule is a naphthol in which the hydroxy substituent is at C-1 with nitro groups at C-2 and -4. It has a role as a histological dye. It is a C-nitro compound and a member of naphthols.
IUPAC name: 2,4-dinitronaphthalen-1-ol
SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=N][O]
InChI: InChI=1S/C10H6N2O5/c13-10-7-4-2-1-3-6(7)8(11(14)15)5-9(10)12(16)17/h1-5,13H
Topological polar surface area: 112.0
XLogP: 3.7
The molecule is a diterpene derived from labdane by dehydrogenation across the C(7)-C(8), C(13)-C(16) and C(14)-C(15) bonds. It derives from a hydride of a labdane.
IUPAC name: (4aS,8S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylidenepent-4-enyl)-1,2,3,4a,5,8-hexahydronaphthalene
SMILES: C=CC(=C)CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C
SELFIES: [C][=C][C][=Branch1][C][=C][C][C][C@H1][C][Branch1][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][=N][Ring1][Branch2][C]
InChI: InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,10,17-18H,1-2,8-9,11-14H2,3-6H3/t17-,18-,20+/m0/s1
Topological polar surface area: 0.0
XLogP: 7.3
The molecule is an organophosphate oxoanion that is the trianion of (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as an epitope and a phosphoantigen. It is a conjugate base of a (2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate.
IUPAC name: [[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate
SMILES: C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CO
SELFIES: [C][/C][=Branch2][Ring1][Ring2][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][O]
InChI: InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2+
Topological polar surface area: 142.0
XLogP: -2.6
The molecule is a pyridinium-substituted semi-synthetic, broad-spectrum, cephalosporin antibiotic. It has a role as an antibacterial drug. It is a cephalosporin, a primary carboxamide and an organosulfonic acid.
IUPAC name: (6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[(2R)-2-phenyl-2-sulfoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: N=C(O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1
SELFIES: [N][=C][Branch1][C][O][C][=C][C][=N+1][Branch2][Branch1][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Ring2][Ring1][Ring1][S][C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1
Topological polar surface area: 225.0
XLogP: 0.2