introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic calcium salt that is the hemicalcium salt of (1S,2S,5R)-AH23848. It contains a (1S,2S,5R)-AH23848(1-). It is an enantiomer of a (1R,2R,5S)-AH23848 hemicalcium salt.
IUPAC name: calcium;(Z)-7-[(1S,2S,5R)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
SMILES: O=C([O-])CC/C=C\CC[C@H]1[C@H](N2CCOCC2)C(=O)C[C@H]1OCc1ccc(-c2ccccc2)cc1.O=C([O-])CC/C=C\CC[C@H]1[C@H](N2CCOCC2)C(=O)C[C@H]1OCc1ccc(-c2ccccc2)cc1.[Ca+2]
SELFIES: [O][=C][Branch1][C][O-1][C][C][/C][=C][\C][C][C@H1][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][Ring1][N][O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N].[O][=C][Branch1][C][O-1][C][C][/C][=C][\C][C][C@H1][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][Ring1][N][O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N].[Ca+2]
InChI: InChI=1S/2C29H35NO5.Ca/c2*31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30;/h2*1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33);/q;;+2/p-2/b2*2-1-;/t2*25-,27-,29+;/m11./s1
Topological polar surface area: 158.0
The molecule is an alpha-amino-acid anion that is the conjugate base of 2,4-diaminopentanoic acid. It derives from a valerate. It is a conjugate base of a 2,4-diaminopentanoic acid.
IUPAC name: 2,4-diaminopentanoate
SMILES: CC(N)CC(N)C(=O)[O-]
SELFIES: [C][C][Branch1][C][N][C][C][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1
Topological polar surface area: 92.2
XLogP: -2.9
The molecule is a hydroperoxyoctadecatrienoate obtained by deprotonation of the carboxylic acid group of (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. It derives from an alpha-linolenate. It is a conjugate base of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. It is an enantiomer of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate.
IUPAC name: (9Z,11S,12Z,15Z)-11-hydroperoxyoctadeca-9,12,15-trienoate
SMILES: CC/C=C\C/C=C\[C@H](/C=C\CCCCCCCC(=O)[O-])OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C@H1][Branch1][#C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C18H30O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h3-4,11-12,14-15,17,21H,2,5-10,13,16H2,1H3,(H,19,20)/p-1/b4-3-,14-11-,15-12-/t17-/m1/s1
Topological polar surface area: 69.6
XLogP: 5.5
The molecule is a wax ester obtained by the formal condensation of icosan-1-ol with oleic acid. It derives from an oleic acid and an icosan-1-ol.
IUPAC name: icosyl (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C38H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h18,22H,3-17,19-21,23-37H2,1-2H3/b22-18-
Topological polar surface area: 26.3
XLogP: 17.5
The molecule is a naphthalenediol where the two hydroxy groups are located at the 1- and 2-positions together with an additional amino group at the 6-position. It is a member of naphthalenediols and an aminonaphthalene. It derives from a naphthalene-1,2-diol.
IUPAC name: 6-aminonaphthalene-1,2-diol
SMILES: Nc1ccc2c(O)c(O)ccc2c1
SELFIES: [N][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][C][Ring1][Branch2][=C][Ring1][N]
InChI: InChI=1S/C10H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5,12-13H,11H2
Topological polar surface area: 66.5
XLogP: 1.8
The molecule is an N-glycosyl compound that is 1H-indole in which the hydrogen attached to the nitrogen has been replaced by a beta-D-glucosyl group. A (non-fluorescent) constituent of the death fluorescence compounds of C. elegans. SMID ID: iglu#1. It has a role as a Caenorhabditis elegans metabolite. It is a N-glycosyl compound and a member of indoles. It derives from a 1H-indole.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](n2ccc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][=C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][P][O]
InChI: InChI=1S/C14H17NO5/c16-7-10-11(17)12(18)13(19)14(20-10)15-6-5-8-3-1-2-4-9(8)15/h1-6,10-14,16-19H,7H2/t10-,11-,12+,13-,14-/m1/s1
Topological polar surface area: 95.1
XLogP: -0.2
The molecule is a diacylglycerol 34:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-tetradecenoyl and (5Z,8Z,11Z,14Z)-icosatetraenoyl respectively. It is a diacylglycerol 34:5 and a 1,2-diacyl-sn-glycerol. It derives from a myristoleic acid and an arachidonic acid.
IUPAC name: [(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
SELFIES: [C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C]
InChI: InChI=1S/C37H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,24,26,35,38H,3-9,14-15,18,21-23,25,27-34H2,1-2H3/b12-10-,13-11-,17-16-,20-19-,26-24-/t35-/m0/s1
Topological polar surface area: 72.8
XLogP: 11.2
The molecule is a cationic sphingoid that is the conjugate acid of tetradecasphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a tetradecasphingosine.
IUPAC name: [(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]azanium
SMILES: CCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO
SELFIES: [C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][O]
InChI: InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h10-11,13-14,16-17H,2-9,12,15H2,1H3/p+1/b11-10+/t13-,14+/m0/s1
Topological polar surface area: 68.1
XLogP: 3.1
The molecule is the conjugate base of trans-4-hydroxycyclohexanecarboxylic acid; major species at pH 7.3. It derives from a cyclohexanecarboxylate. It is a conjugate base of a trans-4-hydroxycyclohexanecarboxylic acid.
IUPAC name: 4-hydroxycyclohexane-1-carboxylate
SMILES: O=C([O-])C1CCC(O)CC1
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1]
InChI: InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1
Topological polar surface area: 60.4
XLogP: 1.0
The molecule is a penicillanic acid ester that is the 1-ethoxycarbonyloxyethyl ester of ampicillin. It is a semi-synthetic, microbiologically inactive prodrug of ampicillin. It has a role as a prodrug. It derives from an ampicillin.
IUPAC name: 1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES: CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
SELFIES: [C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1
Topological polar surface area: 163.0
XLogP: 2.7
The molecule is a dicarboxylic acid anion that is the conjugate base of adipiodone arising from deprotonation of the two carboxy groups; major species at pH 7.3. It is a conjugate base of an adipiodone.
IUPAC name: 3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate
SMILES: O=C(O)c1c(I)cc(I)c(N=C([O-])CCCCC([O-])=Nc2c(I)cc(I)c(C(=O)O)c2I)c1I
SELFIES: [O][=C][Branch1][C][O][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch2][Ring2][Branch1][N][=C][Branch1][C][O-1][C][C][C][C][C][Branch1][C][O-1][=N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I][=C][Ring2][Ring1][=C][I]
InChI: InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/p-2
Topological polar surface area: 139.0
XLogP: 6.8
The molecule is a dipeptide composed of L-asparagine and glycine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a glycine.
IUPAC name: 2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetic acid
SMILES: N=C(O)C[C@H](N)C(O)=NCC(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1
Topological polar surface area: 136.0
XLogP: -5.2
The molecule is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.
IUPAC name: (12E,25E)-4,16,21,31,36-pentabromo-17,32-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20(36),21,23(35),30,33-dodecaene-11,26-dione
SMILES: O/N=C1\Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C(=N\O)C(O)=NCCc2ccc(c(O)c2Br)Oc2cc(ccc2Br)CCN=C1O
SELFIES: [O][/N][=C][\C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][=C][Branch1][C][Br][C][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][Br][C][/C][=Branch1][Ring1][=N][\O][C][Branch1][C][O][=N][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][Br][O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Br][C][C][N][=C][Ring2][Ring2][S][O]
InChI: InChI=1S/C34H27Br5N4O8/c35-20-3-1-16-5-7-40-33(46)25(43-49)13-18-9-21(36)30(44)28(15-18)51-32-22(37)10-17(11-23(32)38)12-24(42-48)34(47)41-8-6-19-2-4-26(31(45)29(19)39)50-27(20)14-16/h1-4,9-11,14-15,44-45,48-49H,5-8,12-13H2,(H,40,46)(H,41,47)/b42-24+,43-25+
Topological polar surface area: 182.0
XLogP: 9.5
The molecule is a quercetin O-glucoside that is quercetin attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a hepatoprotective agent. It is a quercetin O-glucoside, a tetrahydroxyflavone and a trisaccharide derivative.
IUPAC name: 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,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-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][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][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Branch1][=Branch1][Ring1][Branch2]
InChI: InChI=1S/C33H40O22/c34-6-15-19(41)23(45)26(48)31(50-15)54-29-24(46)20(42)17(8-36)52-33(29)55-30-25(47)21(43)16(7-35)51-32(30)53-28-22(44)18-13(40)4-10(37)5-14(18)49-27(28)9-1-2-11(38)12(39)3-9/h1-5,15-17,19-21,23-26,29-43,45-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29-,30-,31+,32+,33+/m1/s1
Topological polar surface area: 365.0
XLogP: -2.8
The molecule is a valine derivative that is valine in which the amino group has been replaced by a hydroxy group. It has a role as a human metabolite. It derives from an isovaleric acid. It is a conjugate acid of a 2-hydroxy-3-methylbutyrate.
IUPAC name: 2-hydroxy-3-methylbutanoic acid
SMILES: CC(C)C(O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
Topological polar surface area: 57.5
XLogP: 0.5
The molecule is a glucooligosaccharide consisting of five beta-D-glucosyl residues and a D-glucosyl resicuejoined in sequence by (1->6), (1->6), (1->3), (1->6), and (1->6) glycosidic bonds in which the hydroxy group at position 3 of the terminal residue (bearing the anomeric hydroxy group) has been glycosylated by a beta-D-glucosyl group. It is a glucooligosaccharide, a heptasaccharide and a beta-D-glucoside.
IUPAC name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](OC[C@H]5O[C@@H](OC[C@H]6OC(O)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][=Branch2][=C][O][C][C@H1][O][C@@H1][Branch2][Branch2][=Branch2][O][C][C@H1][O][C@@H1][Branch2][#Branch1][Ring2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][#C][O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C][Branch1][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][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][S][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][O][O]
InChI: InChI=1S/C42H72O36/c43-1-8-15(46)22(53)27(58)37(71-8)66-4-11-17(48)24(55)28(59)38(74-11)67-6-13-19(50)26(57)31(62)42(76-13)78-35-20(51)10(3-45)72-40(33(35)64)69-5-12-18(49)25(56)29(60)39(75-12)68-7-14-21(52)34(32(63)36(65)70-14)77-41-30(61)23(54)16(47)9(2-44)73-41/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34+,35+,36?,37-,38-,39-,40-,41+,42+/m1/s1
Topological polar surface area: 585.0
XLogP: -14.4
The molecule is a propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of propanones, a methyl ketone, a primary alcohol and a primary alpha-hydroxy ketone. It derives from an acetone.
IUPAC name: 1-hydroxypropan-2-one
SMILES: CC(=O)CO
SELFIES: [C][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
Topological polar surface area: 37.3
XLogP: -0.7
The molecule is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 2-methyl-1-oxobut-3-en-2-yl group. It is a conjugate acid of a S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1-).
IUPAC name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-methyl-1-oxobut-3-en-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: C=CC(C)(C=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
SELFIES: [C][=C][C][Branch1][C][C][Branch1][Ring1][C][=O][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H23N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,8-10H,1,4-7,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-,15?/m0/s1
Topological polar surface area: 201.0
XLogP: -3.6
The molecule is a member of the class of cyclopropanes that is ethyl cyclopropanecarboxylate substituted by a prop-2-en-1-yl group at position 1. It has a role as a metabolite. It is a carboxylic ester and a member of cyclopropanes.
IUPAC name: ethyl 1-prop-2-enylcyclopropane-1-carboxylate
SMILES: C=CCC1(C(=O)OCC)CC1
SELFIES: [C][=C][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C9H14O2/c1-3-5-9(6-7-9)8(10)11-4-2/h3H,1,4-7H2,2H3
Topological polar surface area: 26.3
XLogP: 1.9
The molecule is a carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfinyl)phenol with the carboxy group of methylcarbamic acid. It is a metabolite of the pesticide methiocarb. It has a role as a marine xenobiotic metabolite. It is a sulfoxide and a carbamate ester.
IUPAC name: (3,5-dimethyl-4-methylsulfinylphenyl) N-methylcarbamate
SMILES: CN=C(O)Oc1cc(C)c(S(C)=O)c(C)c1
SELFIES: [C][N][=C][Branch1][C][O][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][O]
InChI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
Topological polar surface area: 74.6
XLogP: 1.5
The molecule is a 2-hydroxymyristic acid having 2S-configuration. It is a 2-hydroxymyristic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (2S)-2-hydroxytetradecanoate. It is an enantiomer of a (2R)-2-hydroxytetradecanoic acid.
IUPAC name: (2S)-2-hydroxytetradecanoic acid
SMILES: CCCCCCCCCCCC[C@H](O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1
Topological polar surface area: 57.5
XLogP: 5.3
The molecule is an ammonium ion derivative that is the conjugate acid of 5-aminopentanal, obtained by protonation of the amino group; major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 5-aminopentanal.
IUPAC name: 5-oxopentylazanium
SMILES: [NH3+]CCCCC=O
SELFIES: [NH3+1][C][C][C][C][C][=O]
InChI: InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1
Topological polar surface area: 44.7
XLogP: -0.6
The molecule is a nucleoside analogue that is adenosine in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has a role as a Mycoplasma genitalium metabolite. It is a glycine derivative, an amino acid amide, a nucleoside analogue and a monocarboxylic acid amide. It derives from an adenine.
IUPAC name: 2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]acetamide
SMILES: N=C(O)CNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
SELFIES: [N][=C][Branch1][C][O][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2]
InChI: InChI=1S/C12H16N6O4/c13-8(21)2-14-11-10-12(16-4-15-11)18(5-17-10)9-1-6(20)7(3-19)22-9/h4-7,9,19-20H,1-3H2,(H2,13,21)(H,14,15,16)/t6-,7+,9+/m0/s1
Topological polar surface area: 148.0
XLogP: -1.2
The molecule is the ester obtained from formal condensation of sinapic acid and hydroxymalonic acid. It is a dicarboxylic acid and a carboxylic ester. It derives from a trans-sinapic acid. It is a conjugate acid of a sinapoyltartronate(2-).
IUPAC name: 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxypropanedioic acid
SMILES: COc1cc(/C=C/C(=O)OC(C(=O)O)C(=O)O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/b4-3+
Topological polar surface area: 140.0
XLogP: 1.2
The molecule is an oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms. It has a role as an amphiprotic solvent, a member of greenhouse gas, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an oxygen hydride, a mononuclear parent hydride and an inorganic hydroxy compound. It is a conjugate base of an oxonium. It is a conjugate acid of a hydroxide.
IUPAC name: oxidane
SMILES: O
SELFIES: [O]
InChI: InChI=1S/H2O/h1H2
Topological polar surface area: 1.0
XLogP: -0.5
The molecule is a hydrochloride obtained by reaction of oxycodone with one molar equivalent of hydrochloric acid. It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has a role as a mu-opioid receptor agonist, an antitussive and an opioid analgesic. It contains an oxycodone(1+).
IUPAC name: (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
SMILES: COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][=Branch1][C][=O][C][C][C@@][Branch1][C][O][C@@H1][Branch1][Ring2][C][Ring1][=N][N][Branch1][C][C][C][C][C@][Ring1][P][Ring1][=C][Ring1][=Branch2].[Cl]
InChI: InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1
Topological polar surface area: 59.0
The molecule is a hexacosenoic acid with the double bond at the 2-position. It is a hexacosenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
IUPAC name: (E)-hexacos-2-enoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)/b25-24+
Topological polar surface area: 37.3
XLogP: 12.4
The molecule is a benzophenanthridine alkaloid that is dihydrosanguinarine bearing a methoxy substituent at position 10. It has a role as a metabolite. It derives from a dihydrosanguinarine.
IUPAC name: 15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21-octaene
SMILES: COc1cc2c(c3c1-c1ccc4cc5c(cc4c1N(C)C3)OCO5)OCO2
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][P][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=Branch1][#C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch1][C][C][C][Ring1][#C][O][C][O][Ring1][O][O][C][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3
Topological polar surface area: 49.4
XLogP: 4.1
The molecule is a dipeptide formed from two L-isoleucine residues. It has a role as a Mycoplasma genitalium metabolite and a human metabolite. It derives from a L-isoleucine.
IUPAC name: (2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoic acid
SMILES: CC[C@H](C)[C@H](N)C(O)=N[C@H](C(=O)O)[C@@H](C)CC
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][C]
InChI: InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t7-,8-,9-,10-/m0/s1
Topological polar surface area: 92.4
XLogP: -1.8