introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an alkyl sulfate that is the sulfuric ester of (4R)-4,8-dimethylnonan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate acid of a (4R)-4,8-dimethylnonyl sulfate.
IUPAC name: [(4R)-4,8-dimethylnonyl] hydrogen sulfate
SMILES: CC(C)CCC[C@@H](C)CCCOS(=O)(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C11H24O4S/c1-10(2)6-4-7-11(3)8-5-9-15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)/t11-/m1/s1
Topological polar surface area: 72.0
XLogP: 3.6
The molecule is an acyl-CoA(4-) that is the tetraanion of 2-hydroxybenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is a conjugate base of a 2-hydroxybenzoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxybenzoyl)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)c1ccccc1[O-]
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][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][Ring1][=Branch1][O-1]
InChI: InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 421.0
XLogP: -4.1
The molecule is a linear amino heptasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->6), (1->4) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide and an amino heptasaccharide.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)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]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch2][S][O][C@@H1][O][C@H1][Branch2][Branch2][N][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][O][C@H1][Branch1][Ring1][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][C][O][C@H1][Ring2][Ring2][=Branch2][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][C][O][C@@H1][Ring2][#Branch1][O][O]
InChI: InChI=1S/C53H88N4O39/c1-13(63)54-25-17(67)5-53(52(82)83,96-44(25)29(69)18(68)6-58)85-12-24-32(72)37(77)40(80)50(91-24)94-43-22(10-62)89-48(28(35(43)75)57-16(4)66)95-45-38(78)30(70)19(7-59)87-51(45)84-11-23-31(71)36(76)39(79)49(90-23)93-42-21(9-61)88-47(27(34(42)74)56-15(3)65)92-41-20(8-60)86-46(81)26(33(41)73)55-14(2)64/h17-51,58-62,67-81H,5-12H2,1-4H3,(H,54,63)(H,55,64)(H,56,65)(H,57,66)(H,82,83)/t17-,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-,53+/m0/s1
Topological polar surface area: 678.0
XLogP: -15.8
The molecule is a hydrochloride resulting from the combination of equimolar amounts of midodrine and hydrogen chloride. Midodrine is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. The hydrochloride salt is used as a peripheral vasoconstrictor in the treatment of certain hypotensive states. The main active moiety is its major metabolite, deglymidodrine. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent. It contains a midodrine(1+).
IUPAC name: 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;hydrochloride
SMILES: COc1ccc(OC)c(C(O)CN=C(O)CN)c1.Cl
SELFIES: [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Ring1][S].[Cl]
InChI: InChI=1S/C12H18N2O4.ClH/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13;/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16);1H
Topological polar surface area: 93.8
The molecule is a monocarboxylic acid that is (pyridin-2-yloxy)acetic acid substituted by chloro groups at positions 3, 5 and 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is an aromatic ether, a chloropyridine and a monocarboxylic acid.
IUPAC name: 2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid
SMILES: O=C(O)COc1nc(Cl)c(Cl)cc1Cl
SELFIES: [O][=C][Branch1][C][O][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
Topological polar surface area: 59.4
XLogP: 3.0
The molecule is a linear amino trisaccharide that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and N-acetyl-beta-D-glucosamine units connected in sequence by (1->2) and (1->3) links, respectively. It is an amino trisaccharide and an oligosaccharide sulfate.
IUPAC name: [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][#C][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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C20H35NO18S/c1-5-10(24)13(27)15(29)19(35-5)39-17-14(28)11(25)8(4-34-40(31,32)33)37-20(17)38-16-9(21-6(2)23)18(30)36-7(3-22)12(16)26/h5,7-20,22,24-30H,3-4H2,1-2H3,(H,21,23)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1
Topological polar surface area: 309.0
XLogP: -6.2
The molecule is a thiouridine that is 2-thiouridine bearing an additional carboxymethylaminomethyl substituent at position 5 on the thiouracil ring. It has a role as a Mycoplasma genitalium metabolite. It is a thiouridine and a glycine derivative.
IUPAC name: 2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetic acid
SMILES: O=C(O)CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)nc1O
SELFIES: [O][=C][Branch1][C][O][C][N][C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=S][N][=C][Ring1][S][O]
InChI: InChI=1S/C12H17N3O7S/c16-4-6-8(19)9(20)11(22-6)15-3-5(1-13-2-7(17)18)10(21)14-12(15)23/h3,6,8-9,11,13,16,19-20H,1-2,4H2,(H,17,18)(H,14,21,23)/t6-,8-,9-,11-/m1/s1
Topological polar surface area: 184.0
XLogP: -4.5
The molecule is a pyridinium ion consisting of nicotinic acid having a methyl substituent on the pyridine nitrogen. It has a role as a plant metabolite. It derives from a nicotinic acid. It is a conjugate acid of a N-methylnicotinate.
IUPAC name: 1-methylpyridin-1-ium-3-carboxylic acid
SMILES: C[n+]1cccc(C(=O)O)c1
SELFIES: [C][N+1][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1
Topological polar surface area: 41.2
XLogP: 0.5
The molecule is a tRNA oligonucleotide comprised of a sequence of adenosine, inosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.
IUPAC name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILES: Cn1cnc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=N)nc4O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(O)nc4=O)[C@H](O)[C@@H]3OP(=O)(O)O)[C@H]2O)c1=O
SELFIES: [C][N][C][=N][C][=C][Branch2][N][S][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Branch2][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][O][C@@H1][Ring1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][O][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][#Branch1][S][O][C][Ring2][Branch2][#Branch2][=O]
InChI: InChI=1S/C49H61N18O36P5/c1-62-13-59-40-26(42(62)76)58-16-67(40)47-31(74)36(103-106(84,85)90-7-18-33(99-104(79,80)81)28(71)43(95-18)64-5-3-23(69)61-49(64)78)21(98-47)10-93-107(86,87)101-34-19(96-44(29(34)72)63-4-2-22(50)60-48(63)77)8-92-108(88,89)102-35-20(97-46(30(35)73)66-15-57-25-39(66)54-12-55-41(25)75)9-91-105(82,83)100-32-17(6-68)94-45(27(32)70)65-14-56-24-37(51)52-11-53-38(24)65/h2-5,11-21,27-36,43-47,68,70-74H,6-10H2,1H3,(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H2,50,60,77)(H2,51,52,53)(H,54,55,75)(H,61,69,78)(H2,79,80,81)/t17-,18-,19-,20-,21-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,43-,44-,45-,46-,47-/m1/s1
Topological polar surface area: 745.0
XLogP: -15.2
The molecule is a member of the class of hydroxycoumarins that is umbelliferone in which the ring hydrogen at position 8 has been replaced by a geranyl group. It has a role as a plant metabolite. It is a hydroxycoumarin and a monoterpenoid. It derives from an umbelliferone.
IUPAC name: 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one
SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][N][=Ring1][#Branch1]
InChI: InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-10-16-17(20)11-8-15-9-12-18(21)22-19(15)16/h5,7-9,11-12,20H,4,6,10H2,1-3H3/b14-7+
Topological polar surface area: 46.5
XLogP: 5.3
The molecule is a metallophthalocyanine that is copper(2+) forming a coordination complex with phthalocyanine. It is a synthetic blue pigment which is used as a colorant in paints and dyes. It has a role as a fluorochrome. It is a metallophthalocyanine and a copper tetrapyrrole.
IUPAC name: copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene
SMILES: [Cu].c1ccc2c(c1)C1=NC2=NC2=NC(=NC3=NC(=NC4=NC(=N1)c1ccccc14)c1ccccc13)c1ccccc12
SELFIES: [Cu].[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][Ring1][=Branch1][=N][C][=N][C][=Branch2][Ring2][=Branch1][=N][C][=N][C][=Branch2][Ring1][Ring2][=N][C][=N][C][=Branch1][Ring2][=N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=C]
InChI: InChI=1S/C32H16N8.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;
Topological polar surface area: 98.9
The molecule is an abietane diterpenoid that is abieta-8,11,13-trien-20-al substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, an aldehyde, a member of phenols and a tricyclic diterpenoid.
IUPAC name: (4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde
SMILES: CC(C)c1cc2c(cc1O)[C@@]1(C=O)CCCC(C)(C)[C@@H]1CC2
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@][Branch1][Ring1][C][=O][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][Ring1][P]
InChI: InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,4)8-5-9-20(18,12-21)16(14)11-17(15)22/h10-13,18,22H,5-9H2,1-4H3/t18-,20-/m0/s1
Topological polar surface area: 37.3
XLogP: 5.2
The molecule is a member of the class of octahydronaphthalenes that is (2R,4aS,5R,6R,8aS)-2,5-dimethyl-6-[(1E)-prop-1-en-1-yl]-1,2,3,4,4a,5,6,8a-octahydronaphthalene in which the hydrogen at position 5 has been replaced by a (Z)-hydroxy[(5S)-5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]methyl group. Produced by the dual culture of Trichoderma harzianum and Catharanthus roseus callus, it exhibits significant antimicrobial activity against Gram-positive bacteria such as Staphylococcus aureus and Bacillus subtilis. It has a role as a phytotoxin and an antibacterial agent. It is a member of tetramic acids, an enol, a primary alcohol and a member of octahydronaphthalenes. It is a conjugate acid of a trichosetin(1-).
IUPAC name: (3Z,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)pyrrolidine-2,4-dione
SMILES: C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)[C@H](CO)N=C1O
SELFIES: [C][/C][=C][/C@@H1][C][=C][C@@H1][C][C@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C@][Ring1][O][Branch1][C][C][/C][Branch1][C][O][=C][\C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][=C][Ring1][Branch2][O]
InChI: InChI=1S/C21H29NO4/c1-4-5-14-8-7-13-10-12(2)6-9-15(13)21(14,3)19(25)17-18(24)16(11-23)22-20(17)26/h4-5,7-8,12-16,23,25H,6,9-11H2,1-3H3,(H,22,26)/b5-4+,19-17-/t12-,13-,14-,15-,16+,21-/m1/s1
Topological polar surface area: 86.6
XLogP: 4.0
The molecule is a member of the class of aldehydes that is glycolaldehyde in which the hydroxy hydrogen has been replaced by a phospho group. It is an aldehyde and a monoalkyl phosphate. It derives from a glycolaldehyde. It is a conjugate acid of a glycolaldehyde phosphate(2-).
IUPAC name: 2-oxoethyl dihydrogen phosphate
SMILES: O=CCOP(=O)(O)O
SELFIES: [O][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C2H5O5P/c3-1-2-7-8(4,5)6/h1H,2H2,(H2,4,5,6)
Topological polar surface area: 83.8
XLogP: -2.0
The molecule is an amino trisaccharide comprised of a glucuronic acid residue between two N-acetylated galactosamine residues, both of which are sulfated on O-4. It is an intermediate in the dermatan sulfate degradation pathway. It has a role as a mouse metabolite. It is an amino trisaccharide and an oligosaccharide sulfate.
IUPAC name: (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-6-[(3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
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](OS(=O)(=O)O)[C@@H](CO)OC(O)[C@@H]3N=C(C)O)O[C@@H]2C(=O)O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][C][O][C@H1][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][=C][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][Ring1][O][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][N][O]
InChI: InChI=1S/C22H36N2O23S2/c1-5(27)23-9-11(29)14(46-48(35,36)37)7(3-25)42-21(9)44-17-12(30)13(31)22(45-18(17)19(32)33)43-16-10(24-6(2)28)20(34)41-8(4-26)15(16)47-49(38,39)40/h7-18,20-22,25-26,29-31,34H,3-4H2,1-2H3,(H,23,27)(H,24,28)(H,32,33)(H,35,36,37)(H,38,39,40)/t7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17+,18+,20?,21+,22-/m1/s1
Topological polar surface area: 407.0
XLogP: -8.0
The molecule is a 7,8-dihydropterin compound having an amino substituent at the 2-position, an oxo substituent at the 4-position and a pyruvoyl group at the 6-position.
IUPAC name: 1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione
SMILES: CC(=O)C(=O)C1=Nc2c(O)nc(=N)[nH]c2NC1
SELFIES: [C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][N][C][Ring1][N]
InChI: InChI=1S/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2H2,1H3,(H4,10,11,13,14,17)
Topological polar surface area: 126.0
XLogP: -1.9
The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans, a monomethoxybenzene and a member of phenols.
IUPAC name: 5-methoxy-2-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol
SMILES: C/C=C/c1ccc2oc(-c3ccc(OC)cc3O)cc2c1
SELFIES: [C][/C][=C][/C][=C][C][=C][O][C][Branch1][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][=C][C][Ring1][=C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C18H16O3/c1-3-4-12-5-8-17-13(9-12)10-18(21-17)15-7-6-14(20-2)11-16(15)19/h3-11,19H,1-2H3/b4-3+
Topological polar surface area: 42.6
XLogP: 4.6
The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of hexanoic acid by a sodium ion. It has a role as a human metabolite. It contains a hexanoate.
IUPAC name: sodium;hexanoate
SMILES: CCCCCC(=O)[O-].[Na+]
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][O-1].[Na+1]
InChI: InChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);/q;+1/p-1
Topological polar surface area: 40.1
The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Leu. Major species at pH 7.3. It is a tautomer of a Gly-Leu.
IUPAC name: (2S)-2-[(2-azaniumylacetyl)amino]-4-methylpentanoate
SMILES: CC(C)C[C@H](N=C(O)CN)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
Topological polar surface area: 96.9
XLogP: -1.7
The molecule is an omega-6 fatty acid that is hexatriacontanoic acid having four double bonds located at positions 21, 24, 27 and 30 (the 21Z,24Z,27Z,30Z-isomer). It is an omega-6 fatty acid, a hexatriacontatetraenoic acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoate.
IUPAC name: (21Z,24Z,27Z,30Z)-hexatriaconta-21,24,27,30-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=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][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C36H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-35H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 14.2
The molecule is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.
IUPAC name: [(2S,3R)-3-hydroxy-2-(tricosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC
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][=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][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m0/s1
Topological polar surface area: 108.0
XLogP: 16.6
The molecule is a triol consisting of tetrahydrofuran with three hydroxy substituents located at position 2, 3 and 4. It is a member of oxolanes, a triol and a lactol.
IUPAC name: oxolane-2,3,4-triol
SMILES: OC1COC(O)C1O
SELFIES: [O][C][C][O][C][Branch1][C][O][C][Ring1][=Branch1][O]
InChI: InChI=1S/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2
Topological polar surface area: 69.9
XLogP: -1.9