introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of deoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, an O-acyl carbohydrate and a steroid glucosiduronic acid. It derives from a deoxycholic acid. It is a conjugate acid of a deoxycholic acid 24-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6S)-6-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@H](CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C30H48O10/c1-14(4-9-22(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)18-7-8-19-17-6-5-15-12-16(31)10-11-29(15,2)20(17)13-21(32)30(18,19)3/h14-21,23-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Topological polar surface area: 174.0
XLogP: 3.4
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.
IUPAC name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H95N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-44(50)46(52)47-42(40-56-57(53,54)55-39-38-48(4,5)6)45(51)43(49)36-33-30-27-25-24-26-29-32-35-41(2)3/h41-45,49-51H,7-40H2,1-6H3,(H-,47,52,53,54)/t42-,43+,44?,45-/m0/s1
Topological polar surface area: 148.0
XLogP: 14.4
The molecule is a carbocyclic fatty acid that is undecanoic acid substituted by a cyclopentyl group at position 11. It has a role as a metabolite.
IUPAC name: 10-cyclopentyldecanoic acid
SMILES: O=C(O)CCCCCCCCCC1CCCC1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C15H28O2/c16-15(17)13-7-5-3-1-2-4-6-10-14-11-8-9-12-14/h14H,1-13H2,(H,16,17)
Topological polar surface area: 37.3
XLogP: 6.1
The molecule is an imidazotetrazine that is 3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine which is substituted at positions 3, 4, and 8 by methyl, oxo, and carboxamide groups, respectively. A prodrug for MTIC (5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide, formed by spontaneous hydrolysis of temozolomide in the body), it is used as an oral alkylating agent for the treatment of newly diagnosed malignant glioblastoma multiforme (concomitantly with radiotherapy) and malignant melanoma. It has a role as an antineoplastic agent, a prodrug and an alkylating agent. It is an imidazotetrazine, a monocarboxylic acid amide and a triazene derivative.
IUPAC name: 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILES: Cn1nnc2c(C(N)=O)ncn2c1=O
SELFIES: [C][N][N][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][N][Ring1][Branch2][C][Ring1][N][=O]
InChI: InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)
Topological polar surface area: 106.0
XLogP: -1.1
The molecule is an aflatoxin having a tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11. It has a role as a human metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone.
IUPAC name: (3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
SMILES: COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C=CO[C@@H]1O2
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Ring1][O][=Ring1][#Branch1][C][C][C][Ring1][=Branch1][=O][C@@H1][C][=C][O][C@@H1][Ring1][Branch1][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1
Topological polar surface area: 71.1
XLogP: 1.6
The molecule is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a prenyloxy group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite and a plant metabolite.
IUPAC name: 7-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,2-dimethylpyrano[3,2-g]chromen-6-one
SMILES: COc1cc(-c2coc3cc4c(cc3c2=O)C=CC(C)(C)O4)ccc1OCC=C(C)C
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=C][C][=C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][N][=C][C][=C][Ring2][Ring1][#Branch1][O][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C26H26O5/c1-16(2)9-11-29-21-7-6-17(13-24(21)28-5)20-15-30-23-14-22-18(12-19(23)25(20)27)8-10-26(3,4)31-22/h6-10,12-15H,11H2,1-5H3
Topological polar surface area: 54.0
XLogP: 5.5
The molecule is the conjugate acid of octopamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an octopamine.
IUPAC name: [2-hydroxy-2-(4-hydroxyphenyl)ethyl]azanium
SMILES: [NH3+]CC(O)c1ccc(O)cc1
SELFIES: [NH3+1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1
Topological polar surface area: 68.1
XLogP: -1.1
The molecule is a high-mannose oligosaccharide that is beta-D-mannopyranose in which the hydrogens of hydroxy groups are replaced by a 3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl group at position 6, a alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl group at position 3, and a chitobiose group at position 1. It is an amino octasaccharide and a high-mannose oligosaccharide. It derives from an alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc.
IUPAC name: N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-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]3O[C@H](CO[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]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][O][Ring1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring2][O][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][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][O][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][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][O][C@@H1][Ring2][Branch1][P][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][N][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][#Branch1][#Branch2][O]
InChI: InChI=1S/C52H88N2O41/c1-11(62)53-21-29(70)39(18(8-60)82-45(21)80)90-46-22(54-12(2)63)30(71)40(19(9-61)88-46)91-50-38(79)42(28(69)20(89-50)10-81-47-37(78)41(27(68)17(7-59)83-47)92-48-35(76)31(72)23(64)13(3-55)84-48)93-51-44(34(75)26(67)15(5-57)86-51)95-52-43(33(74)25(66)16(6-58)87-52)94-49-36(77)32(73)24(65)14(4-56)85-49/h13-52,55-61,64-80H,3-10H2,1-2H3,(H,53,62)(H,54,63)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51-,52-/m1/s1
Topological polar surface area: 682.0
XLogP: -15.4
The molecule is an N-acylglycine in which the acyl group is specified as 2-pyridylacetyl. It has a role as a metabolite. It is a member of pyridines and a N-acylglycine.
IUPAC name: 2-[(2-pyridin-2-ylacetyl)amino]acetic acid
SMILES: O=C(O)CN=C(O)Cc1ccccn1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C9H10N2O3/c12-8(11-6-9(13)14)5-7-3-1-2-4-10-7/h1-4H,5-6H2,(H,11,12)(H,13,14)
Topological polar surface area: 79.3
XLogP: -0.7
The molecule is a diterpenoid that is 13,14,15,16-tetranorlabdane substituted by hydroxy grousp at positions 8, 12 and 18. It has been isolated from the aerial parts of Crassocephalum mannii and has been shown to exhibit COX-1 and COX-2 activity. It has a role as a plant metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a tertiary alcohol, a diterpenoid and a triol.
IUPAC name: (1R,2R,4aR,5R,8aS)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILES: C[C@@]1(CO)CCC[C@]2(C)[C@@H](CCO)[C@](C)(O)CC[C@@H]12
SELFIES: [C][C@@][Branch1][Ring1][C][O][C][C][C][C@][Branch1][C][C][C@@H1][Branch1][Ring2][C][C][O][C@][Branch1][C][C][Branch1][C][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][N]
InChI: InChI=1S/C16H30O3/c1-14(11-18)7-4-8-15(2)12(14)5-9-16(3,19)13(15)6-10-17/h12-13,17-19H,4-11H2,1-3H3/t12-,13+,14-,15-,16+/m0/s1
Topological polar surface area: 60.7
XLogP: 2.3
The molecule is a hydracid and a one-carbon compound. It is a conjugate acid of a selenocyanate. It is a tautomer of an isoselenocyanic acid.
SMILES: N#C[Se]
SELFIES: [N][#C][Se]
InChI: InChI=1S/CNSe/c2-1-3
Topological polar surface area: 23.8
The molecule is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (3S,4S)-1,3,4-trihydroxypentan-2-one. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a benzoate ester, a member of resorcinols and a secondary alpha-hydroxy ketone.
IUPAC name: [(3S,4S)-3,4-dihydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate
SMILES: Cc1cc(O)cc(O)c1C(=O)OCC(=O)[C@@H](O)[C@H](C)O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O]
InChI: InChI=1S/C13H16O7/c1-6-3-8(15)4-9(16)11(6)13(19)20-5-10(17)12(18)7(2)14/h3-4,7,12,14-16,18H,5H2,1-2H3/t7-,12-/m0/s1
Topological polar surface area: 124.0
XLogP: 0.9
The molecule is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-hexadec-11-enoic acid. It derives from a (Z)-hexadec-11-enoic acid. It is a conjugate acid of an (11Z)-hexadec-11-enoyl-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] (Z)-hexadec-11-enethioate
SMILES: CCCC/C=C\CCCCCCCCCC(=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][=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/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h7-8,24-26,30-32,36,47-48H,4-6,9-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b8-7-/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.8
The molecule is a high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. Due to the highly cross-linked and insoluble nature of the material, no structural formula has been assigned and no specific molecular weight information is available. A basic anion exchange resin, it is used as its hydrochloride for binding bile acids in the intestine, inhibiting their reabsorption. It has a role as an anticholesteremic drug. It is a copolymer macromolecule and a polyamine macromolecule.
IUPAC name: N'-(2-aminoethyl)ethane-1,2-diamine;2-(chloromethyl)oxirane
SMILES: ClCC1CO1.NCCNCCN
SELFIES: [Cl][C][C][C][O][Ring1][Ring1].[N][C][C][N][C][C][N]
InChI: InChI=1S/C4H13N3.C3H5ClO/c5-1-3-7-4-2-6;4-1-3-2-5-3/h7H,1-6H2;3H,1-2H2
Topological polar surface area: 76.6
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 9-HOTrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 9-HOTrE.
IUPAC name: (10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoate
SMILES: CC/C=C\C/C=C\C=C\C(O)CCCCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b4-3-,8-6-,14-11+
Topological polar surface area: 60.4
XLogP: 5.3
The molecule is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of 7-methyl-GTP; major species at pH 7.3. It derives from a GTP(3-). It is a conjugate base of a 7-methyl-GTP.
IUPAC name: [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2[nH]c(=N)nc([O-])c21
SELFIES: [C][N+1][=C][N][Branch2][Ring2][#Branch2][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O-1][C][=Ring1][Branch2][Ring2][Ring1][S]
InChI: InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p-3/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 297.0
XLogP: -5.9
The molecule is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of pyrrolidines, a monomethoxybenzene, a member of phenols and a member of chromenes.
IUPAC name: 4-ethyl-3-(4-methoxyphenyl)-2,2-dimethyl-8-(pyrrolidin-1-ylmethyl)chromen-7-ol
SMILES: CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2c1ccc(O)c2CN1CCCC1
SELFIES: [C][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][S][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][N][C][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C25H31NO3/c1-5-19-20-12-13-22(27)21(16-26-14-6-7-15-26)24(20)29-25(2,3)23(19)17-8-10-18(28-4)11-9-17/h8-13,27H,5-7,14-16H2,1-4H3
Topological polar surface area: 41.9
XLogP: 4.3
The molecule is a tripeptide composed of three L-glutamic acid units joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H23N3O10/c16-7(1-4-10(19)20)13(25)17-8(2-5-11(21)22)14(26)18-9(15(27)28)3-6-12(23)24/h7-9H,1-6,16H2,(H,17,25)(H,18,26)(H,19,20)(H,21,22)(H,23,24)(H,27,28)/t7-,8-,9-/m0/s1
Topological polar surface area: 233.0
XLogP: -6.4
The molecule is a benzofuropyranochromene that is 1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene substituted at positions 6a and 9 by hydroxy groups and at position 2 by a prop-1-en-2-yl group. It has a role as an anti-estrogen, an antifungal agent and a phytoalexin.
IUPAC name: (1S,6S,13S)-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol
SMILES: C=C(C)[C@@H]1Cc2cc3c(cc2O1)OC[C@@]1(O)c2ccc(O)cc2O[C@@H]31
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][O][C][C@@][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@H1][Ring2][Ring1][C][Ring1][O]
InChI: InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1
Topological polar surface area: 68.2
XLogP: 2.9
The molecule is a linear amino trisaccharide consisting of a chain of N-acetyl-beta-D-glucosamine, N-acetyl-beta-D-galactosamine and alpha-D-mannose residues linked sequentially (1->3) and (1->4). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-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](CO)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2N=C(C)O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)8(3-25)37-21(11)40-19-12(24-7(2)29)22(38-9(4-26)14(19)31)39-18-10(5-27)36-20(35)17(34)16(18)33/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14-,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.3
The molecule is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (9Z)-hexadecenoyl (palmitoleoyl) and (9Z)-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a palmitoleic acid.
IUPAC name: [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
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][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h17,19-21,40H,6-16,18,22-39H2,1-5H3/b19-17-,21-20-/t40-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.7
The molecule is a proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4beta->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-gallocatechin and a (+)-catechin.
IUPAC name: (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@@H1][Branch1][C][O][C@H1][Ring1][P][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][Ring1][#C]
InChI: InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25+,27-,28+,29+/m0/s1
Topological polar surface area: 241.0
XLogP: 2.0
The molecule is a straight-chain, unsaturated fatty acid anion that is the conjugate base of trans-parinaric acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a trans-parinaric acid.
IUPAC name: (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=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-1]
InChI: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3+,6-5+,8-7+,10-9+
Topological polar surface area: 40.1
XLogP: 6.6
The molecule is a phosphatidylcholine O-42:1 in which the alkyl and acyl groups specified at positions 1 and 2 are icosyl and (11Z)-docosenoyl respectively. It is a phosphatidylcholine O-42:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a cetoleic acid.
IUPAC name: [(2R)-2-[(Z)-docos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][#Branch1][C][O][C][C][C][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][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C50H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h24,26,49H,6-23,25,27-48H2,1-5H3/b26-24-/t49-/m1/s1
Topological polar surface area: 94.1
XLogP: 18.3