introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an oxo monocarboxylic acid anion that is the conjugate base of (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid.
IUPAC name: 6-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate
SMILES: CC/C=C\C[C@H]1C(=O)CC[C@H]1CCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@H1][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C16H26O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,13-14H,2,4,6-12H2,1H3,(H,18,19)/p-1/b5-3-/t13-,14-/m1/s1
Topological polar surface area: 57.2
XLogP: 4.2
The molecule is a cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family. It is a saturated organic heteromonocyclic parent, a member of pyrrolidines and an azacycloalkane. It is a conjugate base of a pyrrolidinium ion.
IUPAC name: pyrrolidine
SMILES: C1CCNC1
SELFIES: [C][C][C][N][C][Ring1][Branch1]
InChI: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
Topological polar surface area: 12.0
XLogP: 0.5
The molecule is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of sedoheptulose 1,7-bisphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sedoheptulose 1,7-bisphosphate.
IUPAC name: [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-7-phosphonatooxyheptyl] phosphate
SMILES: O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1
Topological polar surface area: 243.0
XLogP: -6.4
The molecule is cinchonan or (8S)-cinchonan in which one of the hydrogens at position 9 is substituted by hydroxy. It derives from a hydride of an (8xi)-cinchonan.
IUPAC name: [(4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
SMILES: C=C[C@H]1CN2CC[C@H]1CC2C(O)c1ccnc2ccccc12
SELFIES: [C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18?,19?/m0/s1
Topological polar surface area: 36.4
XLogP: 2.7
The molecule is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as an apoptosis inducer, an antineoplastic agent, a plant metabolite and an angiogenesis modulating agent. It is a ginsenoside, a tetracyclic triterpenoid and a glycoside. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[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(C)(C)[C@@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring2][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][Branch1][C][C][C@@H1][Ring2][Ring1][S][C][C][C@][Ring2][Ring2][Ring2][Ring2][Ring2][#Branch2][C]
InChI: InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1
Topological polar surface area: 219.0
XLogP: 4.0
The molecule is a dipeptide consisting of two L-alanine units joined by a peptide linkage. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-alanine.
IUPAC name: (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid
SMILES: C[C@H](N)C(O)=N[C@@H](C)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
Topological polar surface area: 92.4
XLogP: -3.3
The molecule is a methyl-branched fatty acid consisting of tridecanoic acid having methyl substituents at positions 4, 8 and 12. It is a long-chain fatty acid and a methyl-branched fatty acid.
IUPAC name: 4,8,12-trimethyltridecanoic acid
SMILES: CC(C)CCCC(C)CCCC(C)CCC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H32O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)
Topological polar surface area: 37.3
XLogP: 6.2
The molecule is an inorganic chloride composed of rubidium and chloride ions in a 1:1 ratio. It has a role as an antidepressant and a biomarker. It is a rubidium molecular entity and an inorganic chloride.
IUPAC name: rubidium(1+);chloride
SMILES: [Cl-].[Rb+]
SELFIES: [Cl-1].[Rb+1]
InChI: InChI=1S/ClH.Rb/h1H;/q;+1/p-1
Topological polar surface area: 0.0
The molecule is an acyl-CoA oxoanion that is the pentaanion of 3-oxooctanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxooctanedioyl-CoA.
IUPAC name: 8-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6,8-dioxooctanoate
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)CC(=O)CCCCC(=O)[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-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C29H46N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-15,17,22-24,28,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/t17-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 457.0
XLogP: -5.3
The molecule is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a tertiary alcohol, an organic heterotetracyclic compound and a sesquiterpene lactone.
IUPAC name: (1R,4R,7R,8S,11S,12R,13S,14R)-4-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-5-en-3-one
SMILES: C[C@@H]1[C@H]2CC[C@H](C)[C@@H]3C=C[C@]4(O)C(=O)O[C@H]1[C@@H]4[C@@H]32
SELFIES: [C][C@@H1][C@H1][C][C][C@H1][Branch1][C][C][C@@H1][C][=C][C@][Branch1][C][O][C][=Branch1][C][=O][O][C@H1][Ring1][#C][C@@H1][Ring1][#Branch1][C@@H1][Ring1][O][Ring1][S]
InChI: InChI=1S/C15H20O3/c1-7-3-4-10-8(2)13-12-11(10)9(7)5-6-15(12,17)14(16)18-13/h5-13,17H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,13+,15+/m0/s1
Topological polar surface area: 46.5
XLogP: 2.8
The molecule is the organophosphate oxoanion that is the tetraanion of 7,8-dihydromonapterin 3-triphosphate; the major species at pH 7.3. It is a conjugate base of a 7,8-dihydromonapterin 3-triphosphate.
IUPAC name: [[[(2S,3S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: N=c1nc([O-])c2c([nH]1)NCC([C@H](O)[C@@H](O)COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])=N2
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring2][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][=N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6-/m0/s1
Topological polar surface area: 304.0
XLogP: -6.9
The molecule is the conjugate base of dolichyl N-acetyl-alpha-D-glucosaminyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a dolichyl N-acetyl-alpha-D-glucosaminyl phosphate.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][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][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C33H58NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/p-1/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1
Topological polar surface area: 158.0
XLogP: 6.0
The molecule is the (R)-enantiomer of 3-hydroxybutanoyl-CoA. It has a role as a mouse metabolite. It derives from a (R)-3-hydroxybutyric acid. It is a conjugate acid of a (R)-3-hydroxybutanoyl-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] (3R)-3-hydroxybutanethioate
SMILES: C[C@@H](O)CC(=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@@H1][Branch1][C][O][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/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 409.0
XLogP: -5.9
The molecule is a hexaric acid derivative that is adipic acid substituted at position 2 by an oxo group and at positions 4 and 5 by hydroxy groups (the D-threo-stereoisomer). It is a conjugate acid of a 3-deoxy-D-threo-hex-2-ulosarate(2-).
IUPAC name: (2S,3R)-2,3-dihydroxy-5-oxohexanedioic acid
SMILES: O=C(O)C(=O)C[C@@H](O)[C@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m1/s1
Topological polar surface area: 132.0
XLogP: -2.1
The molecule is a pyrrolidinone that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-13-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol, a lactam and a member of pyrrolidin-2-ones.
IUPAC name: 3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one
SMILES: CC(C)CCCCCCCCCCCC(=O)C1=C(O)C(C)N(C)C1=O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][C][N][Branch1][C][C][C][Ring1][Branch2][=O]
InChI: InChI=1S/C21H37NO3/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-18(23)19-20(24)17(3)22(4)21(19)25/h16-17,24H,5-15H2,1-4H3
Topological polar surface area: 57.6
XLogP: 6.5
The molecule is an indolocarbazole alkaloid and an organic heterooctacyclic compound. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is a conjugate base of a staurosporinium.
IUPAC name: (2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)=NC4
SELFIES: [C][N][C@@H1][C][C@H1][O][C@@][Branch1][C][C][Branch1][=Branch1][C@@H1][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][Branch1][C][O][=N][C][Ring1][S]
InChI: InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
Topological polar surface area: 69.4
XLogP: 3.2
The molecule is the organosulfonate oxoanion that is the tetraanionic form of the azo dye remazole black-GR. It has a role as a dye. It is an organosulfonate oxoanion, a sulfone and a bis(azo) compound.
IUPAC name: 4-amino-5-hydroxy-3,6-bis[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
SMILES: Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12
SELFIES: [N][C][=C][Branch2][Ring1][S][N][=N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][S][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Branch2][Ring1][S][N][=N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][S][C][Branch1][C][O-1][=C][Ring2][Branch1][#Branch1][Ring2][Ring1][=N]
InChI: InChI=1S/C26H25N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/p-4
Topological polar surface area: 462.0
XLogP: -0.2
The molecule is conjugate base of 4-(phosphonooxy)-L-threonine. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-(phosphonooxy)-L-threonine.
IUPAC name: (2S,3S)-2-azaniumyl-3-hydroxy-4-phosphonatooxybutanoate
SMILES: N[C@H](C(=O)[O-])[C@H](O)COP(=O)([O-])O
SELFIES: [N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-,3+/m1/s1
Topological polar surface area: 160.0
XLogP: -5.3
The molecule is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is icosanoyl. A constituent of natural ganglioside GM2.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)octadec-4-enoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)O)[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](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][=N][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][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][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring2][=Branch2][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][Ring2][Ring2][N][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][#Branch1][O][N][=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/C69H125N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(82)72-45(46(79)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-91-66-59(87)58(86)61(50(40-75)93-66)95-67-60(88)64(62(51(41-76)94-67)96-65-54(71-44(4)78)57(85)56(84)49(39-74)92-65)98-69(68(89)90)37-47(80)53(70-43(3)77)63(97-69)55(83)48(81)38-73/h33,35,45-51,53-67,73-76,79-81,83-88H,5-32,34,36-42H2,1-4H3,(H,70,77)(H,71,78)(H,72,82)(H,89,90)/b35-33+/t45-,46+,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62-,63+,64+,65-,66+,67-,69-/m0/s1
Topological polar surface area: 461.0
XLogP: 6.7
The molecule is a primary alcohol, a secondary alcohol, an amino dicarboxylic acid, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4. It is a conjugate acid of a 20-hydroxy-leukotriene E4(1-).
IUPAC name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5,20-dihydroxyicosa-7,9,11,14-tetraenoic acid
SMILES: N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCCO)[C@@H](O)CCCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][P][C][S][C@H1][Branch1][S][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1
Topological polar surface area: 166.0
XLogP: 0.5
The molecule is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-3 of the phenyl ring. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate acid of a 3-coumarate.
IUPAC name: (E)-3-(3-hydroxyphenyl)prop-2-enoic acid
SMILES: O=C(O)/C=C/c1cccc(O)c1
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
Topological polar surface area: 57.5
XLogP: 1.8
The molecule is the potassium salt of benazolin. It is used as a post-emergence herbicide for the control of annual weeds in crops. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a benazolin(1-).
IUPAC name: potassium;2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILES: O=C([O-])Cn1c(=O)sc2cccc(Cl)c21.[K+]
SELFIES: [O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][O].[K+1]
InChI: InChI=1S/C9H6ClNO3S.K/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6;/h1-3H,4H2,(H,12,13);/q;+1/p-1
Topological polar surface area: 85.7
The molecule is a 3-coumarate that is the conjugate base of trans-3-coumaric acid. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a trans-3-coumaric acid.
IUPAC name: 3-[(E)-2-carboxyethenyl]phenolate
SMILES: O=C(O)/C=C/c1cccc([O-])c1
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/b5-4+
Topological polar surface area: 60.4
XLogP: 2.2
The molecule is 7H-Furo[3,2-g]chromen-7-one in which positions 2, 5, and 9 are substituted by methyl groups. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered orally in conjunction with UV-A for phototherapy treatment of vitiligo. After photoactivation it creates interstrand cross-links in DNA, inhibiting DNA synthesis and cell division, and can lead to cell injury; recovery from the cell injury may be followed by increased melanisation of the epidermis. It has a role as a photosensitizing agent and a dermatologic drug.
IUPAC name: 2,5,9-trimethylfuro[3,2-g]chromen-7-one
SMILES: Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
SELFIES: [C][C][=C][C][=C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][Branch1][C][C][=C][Ring1][=N][O][Ring1][S]
InChI: InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3
Topological polar surface area: 39.4
XLogP: 3.0
The molecule is a flavonoid oxoanion that is the conjugate base of scutellarein, obtained by selective deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a scutellarein.
IUPAC name: 6,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-olate
SMILES: O=c1cc(-c2ccc([O-])cc2)oc2cc(O)c(O)c(O)c12
SELFIES: [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H/p-1
Topological polar surface area: 110.0
XLogP: 1.5
The molecule is an aminodisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-mannopyranosyl group. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-mannose.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)8(18)5(2-16)26-14(7)24-3-6-9(19)11(21)12(22)13(23)25-6/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.7