introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a pyridinium ion obtained by formal condensation of four molecules of lysine. It has a role as a biomarker. It is a pyridinium ion and a lysine derivative.
IUPAC name: 2-amino-6-[2-(4-amino-4-carboxybutyl)-3,5-bis(3-amino-3-carboxypropyl)pyridin-1-ium-1-yl]hexanoic acid
SMILES: NC(CCCC[n+]1cc(CCC(N)C(=O)O)cc(CCC(N)C(=O)O)c1CCCC(N)C(=O)O)C(=O)O
SELFIES: [N][C][Branch2][Branch1][Ring2][C][C][C][C][N+1][=C][C][Branch1][N][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][=C][C][Branch1][N][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring2][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1
Topological polar surface area: 257.0
XLogP: -10.1
The molecule is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (R)-configuration. A specific alpha1 adrenoceptor antagonist used (generally as its hydrochloride salt, tamsulosin hydrochloride) in the treatment of prostatic hyperplasia, chronic prostatitis, urinary retention, and help with the passage of kidney stones. It has a role as an alpha-adrenergic antagonist and an antineoplastic agent. It is a conjugate base of a tamsulosin(1+). It is an enantiomer of an ent-tamsulosin.
IUPAC name: 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
SMILES: CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
SELFIES: [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N]
InChI: InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
Topological polar surface area: 108.0
XLogP: 2.7
The molecule is a linear amino trisaccharide consisting of N-acetyl-beta-Dglucosamine, alpha-D-galactose and D-galactose residues joined in sequence by (1->4) and (1->3)linkages respectively.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)OC(O)[C@@H]3O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][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][Ring2][Ring1][Ring2][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)36-16-8(4-24)35-20(14(30)13(16)29)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16+,17+,18?,19+,20-/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3
The molecule is an organic heterohexacyclic compound and spirooxindole-type pyranopyrimidine spiro compound in which the shared atom of the spiro system is the carbon at position 3 of 1-allyl-7-fluoro-1,3-dihydro-2H-indol-2-one. It has a role as an antineoplastic agent. It is an organic heterohexacyclic compound, an organofluorine compound, a spiro compound and a member of oxindoles.
IUPAC name: (11R)-14-acetyl-4,7'-difluoro-15-methyl-1'-prop-2-enylspiro[8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,12(17),15-hexaene-11,3'-indole]-2',9,13-trione
SMILES: C=CCN1C(=O)[C@@]2(c3cccc(F)c31)c1c(c3cc(F)ccc3oc1=O)Oc1nc(C)n(C(C)=O)c(=O)c12
SELFIES: [C][=C][C][N][C][=Branch1][C][=O][C@@][Branch1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][O][C][=C][Branch1][P][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O][O][C][N][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][C][=Ring1][O][Ring2][Ring1][S]
InChI: InChI=1S/C27H17F2N3O6/c1-4-10-31-21-16(6-5-7-17(21)29)27(26(31)36)19-22(15-11-14(28)8-9-18(15)37-25(19)35)38-23-20(27)24(34)32(13(3)33)12(2)30-23/h4-9,11H,1,10H2,2-3H3/t27-/m0/s1
Topological polar surface area: 106.0
XLogP: 1.8
The molecule is a flavin mononucleotide that is riboflavin (vitamin B2) in which the 4' and 5' hydroxy groups have been converted into a cyclic hydrogen phosphate ester. It has a role as a metabolite. It is a ribitol phosphate and a flavin mononucleotide. It derives from a riboflavin. It is a conjugate acid of a riboflavin cyclic 4',5'-phosphate(2-).
IUPAC name: 10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILES: Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]3COP(=O)(O)O3)c2cc1C
SELFIES: [C][C][=C][C][N][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch2][Ring1][#Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][Ring1][#Branch1][C][=Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][C]
InChI: InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/t11-,12+,14-/m0/s1
Topological polar surface area: 170.0
XLogP: -1.6
The molecule is a glycoside consisting of an alpha-L-rhamnosyl residue glycosidically linked to an 8-hydrazinocarbonyloctyl group and which carries at O-2 a methyl substituent. It is a glycoside and a carbohydrazide. It derives from an alpha-L-rhamnopyranose.
IUPAC name: 9-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxynonanehydrazide
SMILES: CO[C@H]1[C@H](OCCCCCCCCC(O)=NN)O[C@@H](C)[C@H](O)[C@H]1O
SELFIES: [C][O][C@H1][C@H1][Branch1][S][O][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][N][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C16H32N2O6/c1-11-13(20)14(21)15(22-2)16(24-11)23-10-8-6-4-3-5-7-9-12(19)18-17/h11,13-16,20-21H,3-10,17H2,1-2H3,(H,18,19)/t11-,13-,14+,15+,16+/m0/s1
Topological polar surface area: 123.0
XLogP: 0.2
The molecule is a tetracyclic triterpenoid that is 3,4-secocycloarta-4(28),24-(Z)-diene substituted by carboxy groups at positions 3 and 26. Isolated from Schisandra henryi and Schisandra propinqua, it exhibits cytotoxic and anti-HIV activities. It has a role as a metabolite, an antineoplastic agent and a HIV-1 reverse transcriptase inhibitor. It is a tetracyclic triterpenoid and a dicarboxylic acid.
IUPAC name: (Z,6R)-6-[(1S,4R,5R,8S,9S,12S,13R)-13-(2-carboxyethyl)-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid
SMILES: C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C@@H1][C@][Branch2][Ring2][Ring1][C][C][C@][Branch1][C][C][C@@H1][Branch1][P][C@H1][Branch1][C][C][C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][O][C][C][C@@][Ring2][Ring1][Ring2][Ring1][S][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C30H46O4/c1-19(2)22-10-11-24-28(6)14-12-23(20(3)8-7-9-21(4)26(33)34)27(28,5)16-17-30(24)18-29(22,30)15-13-25(31)32/h9,20,22-24H,1,7-8,10-18H2,2-6H3,(H,31,32)(H,33,34)/b21-9-/t20-,22+,23-,24+,27-,28+,29-,30+/m1/s1
Topological polar surface area: 74.6
XLogP: 8.5
The molecule is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of flucloxacillin by the epsilon-amino group of the L-lysine molecule. It contains a flucloxacilloyl group. It derives from a flucloxacillin.
IUPAC name: (2R,4S)-2-[(1R)-2-[[(5S)-5-amino-5-carboxypentyl]amino]-1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: Cc1onc(-c2c(F)cccc2Cl)c1C(O)=N[C@H](C(O)=NCCCC[C@H](N)C(=O)O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
SELFIES: [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][Ring1][C][Branch1][C][O][=N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@@H1][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2]
InChI: InChI=1S/C25H31ClFN5O7S/c1-11-15(17(32-39-11)16-12(26)7-6-8-13(16)27)20(33)30-18(22-31-19(24(37)38)25(2,3)40-22)21(34)29-10-5-4-9-14(28)23(35)36/h6-8,14,18-19,22,31H,4-5,9-10,28H2,1-3H3,(H,29,34)(H,30,33)(H,35,36)(H,37,38)/t14-,18+,19-,22+/m0/s1
Topological polar surface area: 222.0
XLogP: -2.6
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyoctanoyl-CoA; major species at pH 7.3. It derives from an octanoyl-CoA(4-). It is a conjugate base of a 2-hydroxyoctanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyoctanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCC(O)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][Branch1][C][O][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/C29H50N7O18P3S/c1-4-5-6-7-8-17(37)28(42)58-12-11-31-19(38)9-10-32-26(41)23(40)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-22(53-55(43,44)45)21(39)27(52-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,37,39-40H,4-14H2,1-3H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17?,18-,21-,22-,23+,27-/m1/s1
Topological polar surface area: 421.0
XLogP: -3.7
The molecule is the methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->3)-alpha-D-mannose. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-mannose.
IUPAC name: (2R,3R,4S,5S,6S)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
SMILES: CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C13H24O11/c1-21-12-9(20)11(6(17)5(3-15)22-12)24-13-8(19)7(18)10(23-13)4(16)2-14/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8-,9+,10+,11+,12+,13+/m1/s1
Topological polar surface area: 179.0
XLogP: -3.6
The molecule is a limonoid that is epoxyazadiradione in which the acetyl group has been replaced by a benzoyl group. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a benzoate ester, a cyclic terpene ketone, a member of furans, a limonoid, a pentacyclic triterpenoid, a 3-oxo-Delta(1) steroid and an epoxy steroid. It derives from an epoxyazadiradione.
IUPAC name: [(1S,2R,4S,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] benzoate
SMILES: CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)C(=O)[C@H]5O[C@]54[C@]3(C)[C@H](OC(=O)c3ccccc3)C[C@@H]12
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][C@H1][O][C@][Ring1][Ring1][Ring1][=N][C@][Ring1][P][Branch1][C][C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring2][=Branch1][Ring2][Ring1][S]
InChI: InChI=1S/C33H36O6/c1-29(2)22-17-24(38-28(36)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)26(35)27-33(31,32)39-27/h6-10,12-14,16,18,21-22,24-25,27H,11,15,17H2,1-5H3/t21-,22+,24-,25-,27-,30-,31+,32+,33-/m1/s1
Topological polar surface area: 86.1
XLogP: 5.9
The molecule is a organic heterohexacyclic compound and diterpene alkaloid isolated from Aconitum anthora. In solution, it is a 2:1 mixture of readily interconvertible epimers at position 20 (the carbon attached to both the nitrogen and an oxygen atom). It has a role as a plant metabolite. It is a diterpene alkaloid, a terpene alkaloid fundamental parent, an organic heterohexacyclic compound and a secondary alcohol.
IUPAC name: (1S,2R,4S,6R,7S,10R,11R)-11-methyl-5-methylidene-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-6-ol
SMILES: C=C1[C@H]2CC[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4(C4OCCN4C5)[C@@H]3C2)[C@@H]1O
SELFIES: [C][=C][C@H1][C][C][C@@][Branch2][Ring1][P][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][C@@][Ring1][#Branch1][Branch1][O][C][O][C][C][N][Ring1][Branch1][C][Ring1][N][C@@H1][Ring1][P][C][Ring2][Ring1][Branch1][C@@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1
Topological polar surface area: 32.7
XLogP: 3.6
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and palmitoleoyl respectively. It derives from an oleic acid and a palmitoleic acid. It is a tautomer of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
SELFIES: [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][O][C][C][N]
InChI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m1/s1
Topological polar surface area: 134.0
XLogP: 9.5
The molecule is a linear tetrapyrrole anion obtained by deprotonation of both the carboxy groups of 15-oxo-beta-bilirubin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a 15-oxo-beta-bilirubin.
IUPAC name: 3-[(2Z)-2-[[3-(2-carboxylatoethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate
SMILES: C=CC1=C(C)/C(=C/c2[nH]c(C(=O)c3[nH]c(/C=C4\N=C(O)C(C)=C4CCC(=O)[O-])c(CCC(=O)[O-])c3C)c(C)c2C=C)N=C1O
SELFIES: [C][=C][C][=C][Branch1][C][C][/C][=Branch2][Branch1][S][=C][/C][NH1][C][Branch2][Ring2][#C][C][=Branch1][C][=O][C][NH1][C][Branch2][Ring1][=Branch1][/C][=C][\N][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][#Branch1][C][=C][Branch1][C][C][C][=Ring2][Ring1][S][C][=C][N][=C][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p-2/b23-13-,26-14-
Topological polar surface area: 187.0
XLogP: 4.2
The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group at position 4 of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the carboxy group of 2,4-dihydroxy-6-pentylbenzoic acid (olivetolic acid). It is isolated from the endophytic fungi Cytonaema and acts as an inhibitor of human cytomegalovirus (hCMV) protease. It has a role as a metabolite, an antiviral agent and a protease inhibitor. It is a member of resorcinols, a benzoate ester and a monohydroxybenzoic acid. It derives from an olivetolic acid.
IUPAC name: 4-[4-(2,4-dihydroxy-6-pentylbenzoyl)oxy-2-hydroxy-6-propylbenzoyl]oxy-2-hydroxy-6-propylbenzoic acid
SMILES: CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(=O)Oc2cc(O)c(C(=O)O)c(CCC)c2)c(CCC)c1
SELFIES: [C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][Ring2][C][C][C][=C][Ring1][=N][C][Branch1][Ring2][C][C][C][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C32H36O10/c1-4-7-8-11-20-12-21(33)15-24(34)29(20)32(40)42-23-14-19(10-6-3)28(26(36)17-23)31(39)41-22-13-18(9-5-2)27(30(37)38)25(35)16-22/h12-17,33-36H,4-11H2,1-3H3,(H,37,38)
Topological polar surface area: 171.0
XLogP: 9.6
The molecule is a dicarboxylic acid that is maleic acid in which each of the hydrogens that is attached to a carbon atom is substituted by a methyl group. It derives from a maleic acid. It is a conjugate acid of a dimethylmaleate(2-).
IUPAC name: (Z)-2,3-dimethylbut-2-enedioic acid
SMILES: C/C(C(=O)O)=C(\C)C(=O)O
SELFIES: [C][/C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][\C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-
Topological polar surface area: 74.6
XLogP: 0.3
The molecule is a very long-chain fatty acid anion that is the conjugate base of dihydroxy mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a mycolate, a very long-chain fatty acid anion, a branched-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a dihydroxy mycolic acid.
IUPAC name: 2-[1-hydroxy-18-[2-(17-hydroxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(O)C(C)CCCCCCCCCCCCCCCCCC
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][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C82H162O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-81,83-84H,4-75H2,1-3H3,(H,85,86)/p-1
Topological polar surface area: 80.6
XLogP: 39.2
The molecule is an organic anion that is the conjugate base of 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one, arising from the deprotonation of the hydroxy group at position 6; major species at pH 7.3. It is an organic anion and a naphtho-gamma-pyrone. It is a conjugate base of a 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one.
IUPAC name: 3,7,9-trihydroxy-3-methyl-1-oxo-2H-benzo[f]chromen-6-olate
SMILES: CC1(O)CC(=O)c2c(cc(O)c3c(O)cc([O-])cc23)O1
SELFIES: [C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][=N][Ring1][Branch2][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H12O6/c1-14(19)5-10(18)13-7-2-6(15)3-8(16)12(7)9(17)4-11(13)20-14/h2-4,15-17,19H,5H2,1H3/p-1
Topological polar surface area: 110.0
XLogP: 2.4
The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It derives from a dodecanoic acid.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]dodecanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m0/s1
Topological polar surface area: 69.6
XLogP: 10.7
The molecule is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as tetradecanoyl. It has a role as a Mycoplasma genitalium metabolite. It derives from a tetradecanoic acid.
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-tetradecanoyloxypropyl] tetradecanoate
SMILES: CCCCCCCCCCCCCC(=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)CCCCCCCCCCCCC
SELFIES: [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]
InChI: InChI=1S/C40H73N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/t32-,33-,37-,38-,39-/m1/s1
Topological polar surface area: 263.0
XLogP: 7.5
The molecule is a ferulic acid consisting of cis-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has a role as a platelet aggregation inhibitor and a plant metabolite. It derives from a cis-cinnamic acid.
IUPAC name: (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
SMILES: COc1cc(/C=C\C(=O)O)ccc1O
SELFIES: [C][O][C][=C][C][Branch1][Branch2][/C][=C][\C][=Branch1][C][=O][O][=C][C][=C][Ring1][O][O]
InChI: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3-
Topological polar surface area: 66.8
XLogP: 1.5
The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-), an omega-hydroxy fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(9Z,12Z)-18-hydroxyoctadeca-9,12-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC/C=C\C/C=C\CCCCCO
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][O]
InChI: InChI=1S/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,7,9,26-28,32-34,38,47,50-51H,5-6,8,10-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b4-3-,9-7-/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 421.0
XLogP: -0.8