introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dihydroxybenzoate that is the conjugate base of o-orsellinic acid. It is a conjugate base of an o-orsellinic acid.
IUPAC name: 2-carboxy-5-hydroxy-3-methylphenolate
SMILES: Cc1cc([O-])cc(O)c1C(=O)O
SELFIES: [C][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1
Topological polar surface area: 80.6
XLogP: 2.3
The molecule is an N-arylpiperazine that consists of piperazine carrying two 4-substituted phenyl groups at positions 1 and 4. A triazole antifungal drug. It has a role as a trypanocidal drug. It is a member of triazoles, a N-arylpiperazine, an organofluorine compound, a member of oxolanes, an aromatic ether, a conazole antifungal drug and a triazole antifungal drug.
IUPAC name: 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
SELFIES: [C][C][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][N][=C][N][Branch2][=Branch1][#Branch1][C][=C][C][=C][Branch2][Branch1][O][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@@H1][C][O][C@@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P][C][=C][Ring2][Ring2][#Branch1][C][Ring2][Ring2][N][=O]
InChI: InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1
Topological polar surface area: 112.0
XLogP: 4.6
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]octadecanamide
SMILES: CCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][O][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][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C41H79NO9/c1-4-5-6-7-8-9-10-11-12-13-16-20-23-26-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-22-19-17-14-15-18-21-24-27-32(2)3/h25,28,32-39,41,43-48H,4-24,26-27,29-31H2,1-3H3,(H,42,49)/b28-25+/t33-,34+,35?,36+,37+,38-,39+,41+/m0/s1
Topological polar surface area: 169.0
XLogP: 10.8
The molecule is a benzoselenazole that is 1,2-benzoselenazol-3-one carrying an additional phenyl substituent at position 2. Acts as a mimic of glutathione peroxidase. It has a role as a neuroprotective agent, an apoptosis inducer, an anti-inflammatory drug, an antioxidant, a hepatoprotective agent, a genotoxin, a radical scavenger, an enzyme mimic, an EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an EC 3.5.4.1 (cytosine deaminase) inhibitor and an EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor.
IUPAC name: 2-phenyl-1,2-benzoselenazol-3-one
SMILES: O=c1c2ccccc2[se]n1-c1ccccc1
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Se][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
Topological polar surface area: 20.3
The molecule is a member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the S enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of beta-carbolines and a secondary alcohol. It derives from a beta-carboline.
IUPAC name: (1S)-1-(9H-pyrido[3,4-b]indol-1-yl)ethanol
SMILES: C[C@H](O)c1nccc2c1[nH]c1ccccc12
SELFIES: [C][C@H1][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
InChI: InChI=1S/C13H12N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-8,15-16H,1H3/t8-/m0/s1
Topological polar surface area: 48.9
XLogP: 1.9
The molecule is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin.
IUPAC name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[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][N][C][O][C@H1][C@H1][Branch2][=Branch2][=C][O][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch2][Branch2][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Ring1][Branch2][C][C][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch2][=Branch1][C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][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][Ring2][Ring1][Ring2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O][C][C][C@][Ring2][Ring2][#C][Ring2][Branch1][Ring2][C][C@][Ring2][Branch1][=C][Branch1][C][C][C][O][O][C][C@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][=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][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][=C][O]
InChI: InChI=1S/C65H106O31/c1-25-36(70)40(74)45(79)54(87-25)94-51-31(21-67)90-53(49(83)44(51)78)86-23-32-39(73)43(77)48(82)57(91-32)96-59(84)65-17-15-60(3,4)19-28(65)27-9-10-34-61(5)13-12-35(62(6,24-68)33(61)11-14-64(34,8)63(27,7)16-18-65)92-58-52(95-55-46(80)41(75)37(71)26(2)88-55)50(29(69)22-85-58)93-56-47(81)42(76)38(72)30(20-66)89-56/h9,25-26,28-58,66-83H,10-24H2,1-8H3/t25-,26-,28-,29-,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50-,51+,52+,53+,54-,55-,56-,57-,58-,61-,62-,63+,64+,65-/m0/s1
Topological polar surface area: 492.0
XLogP: -3.5
The molecule is a primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a morpholin-4-yl group. It is a primary alcohol, a tertiary amino compound and a member of morpholines.
IUPAC name: 2-morpholin-4-ylethanol
SMILES: OCCN1CCOCC1
SELFIES: [O][C][C][N][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2
Topological polar surface area: 32.7
XLogP: -0.8
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is an epoxide, a lathyrane diterpenoid and a cinnamate ester.
IUPAC name: [(1R,2R,4R,7S,9R,10E,13R,15S,16S)-16-hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] (E)-3-phenylprop-2-enoate
SMILES: C[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(CO)=C/[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@H]2[C@H]1O)C3(C)C
SELFIES: [C][C@H1][C][C@][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Branch1][Ring1][C][O][=C][/C@@H1][C@H1][Branch2][Ring1][Ring2][C][C][C@@][Branch1][C][C][O][C@@H1][Ring1][Ring2][C@H1][Ring2][Ring1][O][C@H1][Ring2][Ring1][=C][O][C][Ring1][N][Branch1][C][C][C]
InChI: InChI=1S/C29H36O6/c1-17-15-29(34-22(31)11-10-18-8-6-5-7-9-18)23(24(17)32)26-28(4,35-26)13-12-20-21(27(20,2)3)14-19(16-30)25(29)33/h5-11,14,17,20-21,23-24,26,30,32H,12-13,15-16H2,1-4H3/b11-10+,19-14+/t17-,20-,21+,23+,24-,26+,28+,29+/m0/s1
Topological polar surface area: 96.4
XLogP: 4.4
The molecule is a benzenedicarboxylic acid that is benzene substituted by carboxy groups at position 1 and 3. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids. It is a conjugate acid of an isophthalate(1-).
IUPAC name: benzene-1,3-dicarboxylic acid
SMILES: O=C(O)c1cccc(C(=O)O)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Topological polar surface area: 74.6
XLogP: 1.7
The molecule is a bile acid glycine conjugate that is glycolithocholic acid carrying an additional oxo substituent at postion 7. It is a bile acid glycine conjugate, a 3alpha-hydroxy steroid and a 7-oxo steroid. It derives from a glycolithocholic acid. It is a conjugate acid of a 7-oxoglycolithocholate.
IUPAC name: 2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
SMILES: C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][=C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,24+,25+,26-/m1/s1
Topological polar surface area: 104.0
XLogP: 4.0
The molecule is a dihydroxy monocarboxylic acid that is 8-hydroxyoctadecanoic acid (18-hydroxystearic acid1) in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid.
IUPAC name: (3R)-3,18-dihydroxyoctadecanoic acid
SMILES: O=C(O)C[C@H](O)CCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C18H36O4/c19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17(20)16-18(21)22/h17,19-20H,1-16H2,(H,21,22)/t17-/m1/s1
Topological polar surface area: 77.8
XLogP: 5.3
The molecule is a phenolate anion that is the conjugate base of 4-O-methylxanthohumol, obtained by deprotonation of the 1-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 4-O-methylxanthohumol.
IUPAC name: 5-hydroxy-3-methoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-(3-methylbut-2-enyl)phenolate
SMILES: COc1ccc(/C=C/C(=O)c2c(OC)cc([O-])c(CC=C(C)C)c2O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][S][/C][=C][/C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][O-1][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=C][O][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H24O5/c1-14(2)5-11-17-19(24)13-20(27-4)21(22(17)25)18(23)12-8-15-6-9-16(26-3)10-7-15/h5-10,12-13,24-25H,11H2,1-4H3/p-1/b12-8+
Topological polar surface area: 78.8
XLogP: 5.5
The molecule is a pentasaccharide composed of four (1->5)-linked beta-D-galactofuranose units, which are joined (1->6)-linkage to a D-mannopyranose at the reducing end. It has a role as a carbohydrate allergen.
IUPAC name: (3S,4S,5S,6R)-6-[[(2R,3R,4R,5R)-5-[(1R)-1-[(2R,3R,4R,5R)-5-[(1R)-1-[(2R,3R,4R,5R)-5-[(1R)-1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@@H](O)[C@@H]1O[C@@H](O[C@H](CO)[C@@H]2O[C@@H](O[C@H](CO)[C@@H]3O[C@@H](O[C@H](CO)[C@@H]4O[C@@H](OC[C@H]5OC(O)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [O][C][C@@H1][Branch1][C][O][C@@H1][O][C@@H1][Branch2][#Branch1][Ring2][O][C@H1][Branch1][Ring1][C][O][C@@H1][O][C@@H1][Branch2][Branch1][#C][O][C@H1][Branch1][Ring1][C][O][C@@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][Branch1][Ring1][C][O][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C][Branch1][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][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring1][O]
InChI: InChI=1S/C30H52O26/c31-1-6(35)22-13(38)19(44)28(53-22)50-8(3-33)24-15(40)21(46)30(55-24)52-9(4-34)25-16(41)20(45)29(56-25)51-7(2-32)23-14(39)18(43)27(54-23)48-5-10-11(36)12(37)17(42)26(47)49-10/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22+,23+,24+,25+,26?,27-,28-,29-,30-/m1/s1
Topological polar surface area: 427.0
XLogP: -11.2
The molecule is the lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups. It is a conjugate base of a lipid IIA and a lipid IIA(2-).
IUPAC name: [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-6-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-3-yl] phosphate
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O[C@H]3OC[C@H](N)[C@H](O)[C@H]3O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)([O-])O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][#Branch1][Branch2][O][C][C@H1][O][C@H1][Branch2][Ring1][=Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Branch1][=Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/p-3/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1
Topological polar surface area: 467.0
XLogP: 10.1
The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-benzothiazole-2-thiol. It is used as an accelerator in the rubber industry. It has a role as an allergen. It is an organic disulfide and a member of benzothiazoles. It derives from a 1,3-benzothiazole-2-thiol.
IUPAC name: 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole
SMILES: c1ccc2sc(SSc3nc4ccccc4s3)nc2c1
SELFIES: [C][=C][C][=C][S][C][Branch1][S][S][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H
Topological polar surface area: 133.0
XLogP: 5.6
The molecule is a macrodiolide that is 13,19-didehydrosenecionan bearing two additional hydroxy substituents at positions 12 and 18 as well as two additional oxo groups at positions 11 and 16. It has a role as a genotoxin, a mutagen and a carcinogenic agent. It is a pyrrolizine alkaloid, an organic heterotricyclic compound, an olefinic compound and a macrodiolide. It derives from a senecionan.
IUPAC name: (1R,4Z,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILES: C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(O)CO)[C@H]23
SELFIES: [C][=C][C][/C][=Branch1][Ring1][=C][/C][C][=Branch1][C][=O][O][C@@H1][C][C][N][C][C][=C][Branch1][S][C][O][C][=Branch1][C][=O][C@@][Ring2][Ring1][Ring2][Branch1][C][O][C][O][C@H1][Ring1][S][Ring1][=N]
InChI: InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1
Topological polar surface area: 96.3
XLogP: 0.2
The molecule is a diterpenyl phosphate that is the O-diphospho derivative of (+)-kolavenol It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a (+)-kolavenyl diphosphate(3-). It is an enantiomer of a (-)-kolavenyl diphosphate.
IUPAC name: [(E)-5-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate
SMILES: CC1=CCC[C@H]2[C@](C)(CC/C(C)=C/COP(=O)(O)OP(=O)(O)O)[C@@H](C)CC[C@]12C
SELFIES: [C][C][=C][C][C][C@H1][C@][Branch1][C][C][Branch2][Ring1][#Branch2][C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][C][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][#Branch1][C]
InChI: InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,19+,20+/m0/s1
Topological polar surface area: 113.0
XLogP: 3.8
The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine.
IUPAC name: (2S)-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]amino]propanoate
SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC([O-])=N[C@@H](C)C(=O)O)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][N][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C23H37NO5/c1-3-4-14-17-21(29-28)18-15-12-10-8-6-5-7-9-11-13-16-19-22(25)24-20(2)23(26)27/h5-6,9-12,15,18,20-21,28H,3-4,7-8,13-14,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/p-1/b6-5-,11-9-,12-10-,18-15+/t20-,21-/m0/s1
Topological polar surface area: 98.7
XLogP: 5.5
The molecule is a member of the class of thienoimidazoles that is 2-oxohexahydrothieno[3,4-d]imidazole carrying an additional carboxy group at position 4 (the 3aS,4R,6aR-diastereomer). It is an azabicycloalkane, a monocarboxylic acid, a thienoimidazole, a thiabicycloalkane and a member of ureas.
IUPAC name: (3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-4-carboxylic acid
SMILES: O=C(O)[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21
SELFIES: [O][=C][Branch1][C][O][C@@H1][S][C][C@@H1][N][=C][Branch1][C][O][N][C@@H1][Ring1][=Branch1][Ring1][=Branch2]
InChI: InChI=1S/C6H8N2O3S/c9-5(10)4-3-2(1-12-4)7-6(11)8-3/h2-4H,1H2,(H,9,10)(H2,7,8,11)/t2-,3-,4+/m0/s1
Topological polar surface area: 104.0
XLogP: -0.7
The molecule is the conjugate base of vitexin 2''-O-alpha-L-rhamnoside arising from deprotonation of the OH group at position 7 on the chromene. It is a conjugate base of a vitexin 2''-O-alpha-L-rhamnoside.
IUPAC name: 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-olate
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c(=O)cc(-c4ccc([O-])cc4)oc23)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][O][C][Ring2][Ring1][Ring2][=Ring1][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/p-1/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
Topological polar surface area: 239.0
XLogP: -0.2
The molecule is a phosphatidylcholine 34:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and linoleoyl respectively. It derives from a linoleic acid and a hexadecanoic acid.
IUPAC name: [(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
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@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.9
The molecule is a NAD(P)(+) and a NADP. It has a role as a fundamental metabolite and a cofactor. It is a conjugate acid of a NADP zwitterion and a NADP(3-).
IUPAC name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
SELFIES: [N][=C][Branch1][C][O][C][=C][C][=C][N+1][Branch2][=Branch1][=Branch2][C@@H1][O][C@H1][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][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring2][Ring1][Ring2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][O][=C][Ring2][Ring2][=N]
InChI: InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Topological polar surface area: 365.0
XLogP: -7.0