introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is nonaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It derives from a nonaethylene glycol.
IUPAC name: 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCO
SELFIES: [C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O]
InChI: InChI=1S/C19H40O10/c1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h20H,2-19H2,1H3
Topological polar surface area: 103.0
XLogP: -1.8
The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 5-(hydroxymethyl)heptanoic acid. It is a urinary metabolite of diethylhexyl phthalate. It has a role as a xenobiotic.
IUPAC name: 2-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid
SMILES: CCC(CCCC(=O)O)COC(=O)c1ccccc1C(=O)O
SELFIES: [C][C][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)
Topological polar surface area: 101.0
XLogP: 2.7
The molecule is an amino monosaccharide consisting of D-glucose having a 3-hydroxy-3-methylbutanamido group at the 4-position, a 2-O-methyl group and lacking the 6-hydroxy group.
IUPAC name: N-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide
SMILES: CO[C@@H]1[C@@H](O)[C@H](N=C(O)CC(C)(C)O)[C@@H](C)O[C@H]1O
SELFIES: [C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C@H1][Ring1][S][O]
InChI: InChI=1S/C12H23NO6/c1-6-8(13-7(14)5-12(2,3)17)9(15)10(18-4)11(16)19-6/h6,8-11,15-17H,5H2,1-4H3,(H,13,14)/t6-,8-,9+,10-,11-/m1/s1
Topological polar surface area: 108.0
XLogP: -1.1
The molecule is a prostanoid that is prostaglandin E2-UM in which the oxo group at position 9 has been reduced to the corresponding alcohol (alpha-configuration). It has a role as a metabolite. It is a prostanoid, an oxo dicarboxylic acid, a secondary alcohol and a ketone.
IUPAC name: 8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid
SMILES: O=C(O)CCCCC(=O)CC[C@@H]1[C@@H](CCC(=O)O)[C@@H](O)C[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][=Branch1][C][=O][C][C][C@@H1][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][O][O]
InChI: InChI=1S/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-,14+/m1/s1
Topological polar surface area: 132.0
XLogP: -0.4
The molecule is a tetrapeptide composed of L-aspartic acid and three L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid and a L-valine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILES: CC(C)[C@H](N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring2][O][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][=N][N][=C][Branch1][C][O][C@@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H34N4O7/c1-8(2)13(21-16(26)11(20)7-12(24)25)17(27)22-14(9(3)4)18(28)23-15(10(5)6)19(29)30/h8-11,13-15H,7,20H2,1-6H3,(H,21,26)(H,22,27)(H,23,28)(H,24,25)(H,29,30)/t11-,13-,14-,15-/m0/s1
Topological polar surface area: 188.0
XLogP: -4.0
The molecule is a triterpenoid saponin that is (3beta,16alpha)-3,16-dihydroxy-12-oxooleanan-28-al attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a trisaccharide derivative, a triterpenoid saponin, a cyclic terpene ketone, an aldehyde and a secondary alcohol. It derives from a hydride of an oleanane.
IUPAC name: (4aR,5R,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-5-hydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carbaldehyde
SMILES: CC1(C)CC[C@]2(C=O)[C@H](O)C[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][Ring1][C][=O][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C@H1][Branch2][#Branch1][=C][C][=Branch1][C][=O][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Branch1][=Branch2][O][C@@H1][O][C][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][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][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][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring2][=Branch2][C][C][C@][Ring2][Ring2][=N][Ring2][Branch1][Ring1][C][C@@H1][Ring2][Branch1][O][C][Ring2][Branch1][S]
InChI: InChI=1S/C47H76O18/c1-42(2)12-13-47(20-50)21(15-42)30-22(51)14-27-44(5)10-9-29(43(3,4)26(44)8-11-45(27,6)46(30,7)16-28(47)52)64-41-38(65-40-37(59)35(57)32(54)24(18-49)62-40)33(55)25(19-60-41)63-39-36(58)34(56)31(53)23(17-48)61-39/h20-21,23-41,48-49,52-59H,8-19H2,1-7H3/t21-,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,44-,45+,46+,47+/m0/s1
Topological polar surface area: 292.0
XLogP: 1.4
The molecule is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate base of a CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol. It is a conjugate acid of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol(2-).
IUPAC name: [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][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]
InChI: InChI=1S/C50H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11,13,17,19,22,24,28,30,37-38,42-43,47-49,56-57H,3-10,12,14-16,18,20-21,23,25-27,29,31-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b13-11-,19-17-,24-22-,30-28-/t42-,43-,47-,48-,49-/m1/s1
Topological polar surface area: 263.0
XLogP: 9.9
The molecule is a tripeptide composed of L-aspartic acid, L-glutamine and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-glutamine and a L-arginine.
IUPAC name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)[C@@H](N)CC(=O)O)C(O)=N[C@@H](CCCNC(=N)N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H27N7O7/c16-7(6-11(24)25)12(26)21-8(3-4-10(17)23)13(27)22-9(14(28)29)2-1-5-20-15(18)19/h7-9H,1-6,16H2,(H2,17,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)(H4,18,19,20)/t7-,8-,9-/m0/s1
Topological polar surface area: 266.0
XLogP: -6.7
The molecule is a carbobicyclic compound that is bicyclo[3.2.1]oct-3-en-2-one which is substituted at positions 3 and 4 by 2-chloro-4-(methylsulfonyl)benzoyl and phenylthio groups, respectively. It is a carbobicyclic compound, a cyclic ketone, an organic sulfide, a sulfone, a member of monochlorobenzenes and an aromatic ketone.
IUPAC name: 3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one
SMILES: CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)c(Cl)c1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#C][=O][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3
Topological polar surface area: 102.0
XLogP: 4.4
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and azelaoyl groups at positions 1 and 2 respectively. It derives from a nonanedioic acid. It is a conjugate acid of a 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine(1-).
IUPAC name: [(2R)-2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O
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][=Branch1][C][=O][O]
InChI: InChI=1S/C33H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,5-29H2,1-4H3,(H-,35,36,39,40)/t30-/m1/s1
Topological polar surface area: 149.0
XLogP: 7.9
The molecule is the simplest member of the class fluoren-9-ones that is 9H-fluorene bearing an oxo substituent at position 9. It has a role as a fungal xenobiotic metabolite.
IUPAC name: fluoren-9-one
SMILES: O=C1c2ccccc2-c2ccccc21
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N]
InChI: InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
Topological polar surface area: 17.1
XLogP: 3.6
The molecule is a nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups and protonation of the primary amino group of UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid.
IUPAC name: (2S,3S,4R,5R,6R)-5-acetamido-4-azaniumyl-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxyoxane-2-carboxylate
SMILES: CC([O-])=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1N
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch2][Ring2][N][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][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][N]
InChI: InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/p-2/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1
Topological polar surface area: 333.0
XLogP: -8.4
The molecule is a disaccharide derivative that is (S)-naringenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an anti-inflammatory agent, an antioxidant and a metabolite. It is a disaccharide derivative, a dihydroxyflavanone, a member of 4'-hydroxyflavanones, a (2S)-flavan-4-one and a rutinoside. It derives from a (S)-naringenin.
IUPAC name: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring2][Ring1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
Topological polar surface area: 225.0
XLogP: -1.1
The molecule is a fatty acid ethyl ester of 2-hexenoic acid. It has a role as a metabolite. It derives from a 2-hexenoic acid.
IUPAC name: ethyl (E)-hex-2-enoate
SMILES: CCC/C=C/C(=O)OCC
SELFIES: [C][C][C][/C][=C][/C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+
Topological polar surface area: 26.3
XLogP: 2.3
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]octacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@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][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@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C51H101NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-33-36-39-46(55)52-43(41-60-51-50(59)49(58)48(57)45(40-53)61-51)47(56)44(54)38-35-32-29-27-26-28-31-34-37-42(2)3/h42-45,47-51,53-54,56-59H,4-41H2,1-3H3,(H,52,55)/t43-,44+,45+,47-,48+,49-,50+,51+/m0/s1
Topological polar surface area: 169.0
XLogP: 16.3
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (13R)-hydroxy-(7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is an intermediate in 13-series resolvins biosynthesis from DPA (omega-3). It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoic acid.
IUPAC name: (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosa-7,10,14,16,19-pentaenoate
SMILES: CC/C=C\C/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H34O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,12-13,15-16,18,21,23H,2,5,8,10-11,14,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,12-9-,16-13-,18-15+/t21-/m0/s1
Topological polar surface area: 60.4
XLogP: 6.2
The molecule is a wax ester resulting from the formal condensation of the carboxy group of heptadecanoic acid with the hydroxy group of palmityl alcohol. It derives from a heptadecanoic acid and a hexadecan-1-ol.
IUPAC name: hexadecyl heptadecanoate
SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC
SELFIES: [C][C][C][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][C]
InChI: InChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(34)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
Topological polar surface area: 26.3
XLogP: 15.7
The molecule is a dialkyl ketone that is nonacosane substituted by an oxo group at position 10. It has a role as a plant metabolite. It derives from a hydride of a nonacosane.
IUPAC name: nonacosan-10-one
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3
Topological polar surface area: 17.1
XLogP: 13.5
The molecule is an oligosaccharide sulfate formed by sulfating methyl 6-O-sulfo-alpha-D-glucopyranosyl-(1->4)-6-O-sulfo-beta-D-glucopyranoside at O-6 of each glucose residue. It is an oligosaccharide derivative, a glycoside and an oligosaccharide sulfate. It is a conjugate acid of an alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe(2-).
IUPAC name: [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][=N][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C13H24O17S2/c1-25-12-10(18)8(16)11(5(29-12)3-27-32(22,23)24)30-13-9(17)7(15)6(14)4(28-13)2-26-31(19,20)21/h4-18H,2-3H2,1H3,(H,19,20,21)(H,22,23,24)/t4-,5-,6-,7+,8-,9-,10-,11-,12-,13-/m1/s1
Topological polar surface area: 282.0
XLogP: -5.5
The molecule is a linear amino trisaccharide consisting of a sialyl residue linked (2->6) to a galactosyl residue that in turn is linked (1->4) to an O-6-sulfated glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)[C@@H](COS(=O)(=O)O)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][Branch2][Ring2][#Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C25H42N2O22S/c1-7(29)26-13-9(31)3-25(24(39)40,49-21(13)15(33)10(32)4-28)44-5-11-16(34)18(36)19(37)23(47-11)48-20-12(6-45-50(41,42)43)46-22(38)14(17(20)35)27-8(2)30/h9-23,28,31-38H,3-6H2,1-2H3,(H,26,29)(H,27,30)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1
Topological polar surface area: 396.0
XLogP: -8.1
The molecule is a branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-Dgalactosyl residue and an N-acetyl-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD2 with undefined anomeric stereochemistry at the reducing-end galactose residue. It has a role as an epitope. It is an amino oligosaccharide and an amino pentasaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)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][=Branch2][#Branch2][O][C@@H1][C@H1][Branch2][=Branch1][P][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Branch1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][O][Ring2][Ring2][Branch2][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Branch1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][Branch2][O]
InChI: InChI=1S/C42H69N3O32/c1-11(51)43-21-14(54)4-41(39(65)66,75-33(21)24(57)16(56)6-46)74-18(8-48)26(59)34-22(44-12(2)52)15(55)5-42(76-34,40(67)68)77-35-30(63)38(72-31-19(9-49)69-36(64)29(62)28(31)61)71-20(10-50)32(35)73-37-23(45-13(3)53)27(60)25(58)17(7-47)70-37/h14-38,46-50,54-64H,4-10H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,65,66)(H,67,68)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36?,37-,38-,41+,42-/m0/s1
Topological polar surface area: 569.0
XLogP: -11.8
The molecule is a tripeptide composed of L-lysine, L-aspartic acid and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-aspartic acid and a L-tyrosine.
IUPAC name: (3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoic acid
SMILES: NCCCC[C@H](N)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [N][C][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H28N4O7/c20-8-2-1-3-13(21)17(27)22-14(10-16(25)26)18(28)23-15(19(29)30)9-11-4-6-12(24)7-5-11/h4-7,13-15,24H,1-3,8-10,20-21H2,(H,22,27)(H,23,28)(H,25,26)(H,29,30)/t13-,14-,15-/m0/s1
Topological polar surface area: 205.0
XLogP: -7.4