introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a docosanoid anion that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion, an oxo fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid.
IUPAC name: (8E,10Z,13Z,16Z,19Z)-7-oxodocosa-8,10,13,16,19-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-13,15,18H,2,5,8,11,14,16-17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,10-9-,13-12-,18-15+
Topological polar surface area: 57.2
XLogP: 6.0
The molecule is a disaccharide derivative that is beta-D-apiofuranosyl-(1->6)-D-glucopyranose with a 4-(prop-2-en-1-yl)phenyl group substituent. It has a role as a metabolite. It derives from a beta-D-apiofuranosyl-(1->6)-D-glucopyranose.
IUPAC name: (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-prop-2-enylphenoxy)oxane-3,4,5-triol
SMILES: C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1
SELFIES: [C][=C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch2][Ring1][C][C][O][C@@H1][O][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][C][=C][Ring2][Ring1][O]
InChI: InChI=1S/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,8-10H2/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1
Topological polar surface area: 158.0
XLogP: -0.9
The molecule is a beryllium molecular entity consisting of beryllium (+2 oxidation state) and oxide in the ratio 1:1. In the solid state, BeO adopts the hexagonal wurtzite structure form while in the vapour phase, it is present as discrete diatomic covalent molecules. It has a role as a carcinogenic agent. It is a beryllium molecular entity and a metal oxide.
IUPAC name: oxoberyllium
SMILES: [Be].[O]
SELFIES: [Be].[OH0]
InChI: InChI=1S/Be.O
Topological polar surface area: 17.1
The molecule is a stereoisomer of rosmarinate having (R)-configuration. It has a role as a plant metabolite. It is a conjugate base of a (R)-rosmarinic acid.
IUPAC name: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
SMILES: O=C(/C=C/c1ccc([O-])c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2][O][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+/t16-/m1/s1
Topological polar surface area: 147.0
XLogP: 3.0
The molecule is a UDP-amino sugar consisting of UDP-D-glucosamine having a (3R)-3-hydroxytetradecanoyl group attached at the 3-position of the glucosamine ring. It is a conjugate acid of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-).
IUPAC name: [(3R,4R,5S,6R)-3-amino-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-hydroxytetradecanoate
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N
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][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@@H1][Ring2][Ring2][C][N]
InChI: InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1
Topological polar surface area: 324.0
XLogP: -3.7
The molecule is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3', 4' and 7. It is found in Acacia mearnsii, Vernonia anthelmintica and Dalbergia odorifera and has a protective affect against oxidative stress-induced mitochondrial dysfunction. It has a role as an antioxidant, a protective agent and a metabolite. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
IUPAC name: (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
SMILES: O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21
SELFIES: [O][=C][C][C@@H1][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][=C][Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1
Topological polar surface area: 87.0
XLogP: 1.8
The molecule is a glycodihydroceramide having a 6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has a role as an epitope. It derives from an alpha-D-galactose.
IUPAC name: [(2R,3R,4S,5R,6S)-6-[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylpropanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](COC(=O)CCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[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][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][Branch1][C][O][C@H1][O][C@H1][Branch1][P][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C59H107NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-54(62)60-51(52(61)44-40-35-33-31-29-27-16-14-12-10-8-6-4-2)48-68-59-58(66)57(65)56(64)53(69-59)49-67-55(63)47-46-50-42-38-37-39-43-50/h37-39,42-43,51-53,56-59,61,64-66H,3-36,40-41,44-49H2,1-2H3,(H,60,62)/t51-,52+,53+,56-,57-,58+,59-/m0/s1
Topological polar surface area: 155.0
XLogP: 19.1
The molecule is tetracycline in which the 5beta-hydrogen is replaced by a hydroxy group, while the 6alpha-hydroxy group is replaced by hydrogen. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug and an antimalarial.
IUPAC name: (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILES: C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(=N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
SELFIES: [C][C@H1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][O][=C][C][=Branch1][C][=O][C@][Branch1][C][O][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=N][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][Ring2][Ring1][#C]
InChI: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
Topological polar surface area: 182.0
XLogP: -0.7
The molecule is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-glutamic acid. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of a coenzyme gamma-F420-2(5-) and a coenzyme gamma-F420-2(4-).
IUPAC name: (2S)-2-[[(4S)-4-carboxy-4-[[(2S)-2-[hydroxy-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoyl]amino]butanoyl]amino]pentanedioic acid
SMILES: C[C@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(=O)ccc-2cc2c(O)nc(O)nc21)C(O)=N[C@@H](CCC(O)=N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch2][Branch1][Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][P][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1
Topological polar surface area: 365.0
XLogP: -5.1
The molecule is a hydroxycoumarin that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenylpropyl group. It has a role as an anticoagulant and an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor.
IUPAC name: 4-hydroxy-3-(1-phenylpropyl)chromen-2-one
SMILES: CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
SELFIES: [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O]
InChI: InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
Topological polar surface area: 46.5
XLogP: 3.6
The molecule is a carotenol obtained by formal hydration across the double bonds a position 1 of neurosporene. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a neurosporene.
IUPAC name: (6E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,30-undecaen-2-ol
SMILES: CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CCCC(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][=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][Branch1][C][C][O]
InChI: InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-16,19-21,23-28,30,41H,13,17-18,22,29,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
Topological polar surface area: 20.2
XLogP: 14.2
The molecule is a glycosylrhamnose consisting of alpha-L-rhamnose having an alpha-D-glucosyl residue attached at the 3-position. It has a role as an epitope.
IUPAC name: (2R,3R,4R,5S,6S)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
SMILES: C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][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]
InChI: InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7-,8+,9+,10+,11+,12+/m0/s1
Topological polar surface area: 169.0
XLogP: -3.7
The molecule is an indolyl carbohydrate that is 6-hydroxyindole-3-carboxylic acid in which the hydroxy group is substituted by a D-glucosyl residue. It has a role as a metabolite. It is an indolyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid.
IUPAC name: 6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-3-carboxylic acid
SMILES: O=C(O)c1c[nH]c2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
SELFIES: [O][=C][Branch1][C][O][C][=C][NH1][C][=C][C][Branch2][Ring1][Branch1][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15?/m1/s1
Topological polar surface area: 153.0
XLogP: -0.6
The molecule is transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate. It is a conjugate base of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid.
IUPAC name: 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate
SMILES: O=C([O-])C1CC2(C(=O)[O-])C=CC(O)C(C2)O1
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][O][C][Branch1][Ring2][C][Ring1][#Branch2][O][Ring1][=N]
InChI: InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/p-2
Topological polar surface area: 110.0
XLogP: 0.7
The molecule is a glycosyl alditol that is D-galactitol in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively.
IUPAC name: (2R,3S,4S,5S)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,6-tetrol
SMILES: C[C@@H]1O[C@@H](O[C@@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][=Branch2][O][C@@H1][Branch1][Ring1][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][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H34O15/c1-5-9(23)12(26)14(28)17(30-5)32-8(4-21)16(10(24)6(22)2-19)33-18-15(29)13(27)11(25)7(3-20)31-18/h5-29H,2-4H2,1H3/t5-,6+,7+,8-,9+,10-,11-,12+,13-,14-,15+,16+,17-,18+/m0/s1
Topological polar surface area: 259.0
XLogP: -6.3
The molecule is a polyether that consists of a poly(ethylene glycol) chain with an indol-3-yl-butanamido group at one end and a multifunctionalised alkyl group, in turn containing nitrofuran and amido moieties, at the other. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide.
IUPAC name: N-[6-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide
SMILES: N=C(O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])o1)N=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=C(O)CCCc1c[nH]c2ccccc12
SELFIES: [N][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][N][=C][Branch1][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C74H128N6O31/c75-73(83)68(9-3-4-14-77-74(84)69-11-12-72(111-69)80(85)86)79-71(82)13-16-87-18-20-89-22-24-91-26-28-93-30-32-95-34-36-97-38-40-99-42-44-101-46-48-103-50-52-105-54-56-107-58-60-109-62-63-110-61-59-108-57-55-106-53-51-104-49-47-102-45-43-100-41-39-98-37-35-96-33-31-94-29-27-92-25-23-90-21-19-88-17-15-76-70(81)10-5-6-65-64-78-67-8-2-1-7-66(65)67/h1-2,7-8,11-12,64,68,78H,3-6,9-10,13-63H2,(H2,75,83)(H,76,81)(H,77,84)(H,79,82)
Topological polar surface area: 427.0
XLogP: -1.8
The molecule is a dihydroxybenzoate that is the conjugate base of 3-bromo-4,5-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-bromo-4,5-dihydroxybenzoic acid.
IUPAC name: 2-bromo-4-carboxy-6-hydroxyphenolate
SMILES: O=C(O)c1cc([O-])c(O)c(Br)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][O-1][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H5BrO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,9-10H,(H,11,12)/p-1
Topological polar surface area: 80.6
XLogP: 2.1
The molecule is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-alpha-D-glucosamine.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][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][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10+,11+,12-,13+,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.7
The molecule is a triterpenoid that is squalene substituted at position 12 by a hydroxy group (the R-enantiomer). It has a role as a bacterial metabolite. It is a triterpenoid and a secondary alcohol. It derives from a hydride of a squalene.
IUPAC name: (6E,10E,12R,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-ol
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C@@H1][Branch1][C][O][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C30H50O/c1-24(2)13-9-15-26(5)17-11-19-28(7)21-22-30(31)23-29(8)20-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,21,23,30-31H,9-12,15-16,19-20,22H2,1-8H3/b26-17+,27-18+,28-21+,29-23+/t30-/m1/s1
Topological polar surface area: 20.2
XLogP: 10.5
The molecule is a tetrapeptide composed of an L-alanyl, two L-asparagyl units, and an L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine and a L-proline.
IUPAC name: (2S)-1-[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILES: C[C@H](N)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CC(=N)O)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H26N6O7/c1-7(17)13(25)20-8(5-11(18)23)14(26)21-9(6-12(19)24)15(27)22-4-2-3-10(22)16(28)29/h7-10H,2-6,17H2,1H3,(H2,18,23)(H2,19,24)(H,20,25)(H,21,26)(H,28,29)/t7-,8-,9-,10-/m0/s1
Topological polar surface area: 228.0
XLogP: -8.2
The molecule is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z)-3-hydroxyoctadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,11Z)-3-hydroxyoctadecenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(Z,3R)-3-hydroxyoctadec-11-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCC/C=C\CCCCCCC[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][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-28,32-34,38,47,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b10-9-/t27-,28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 421.0
XLogP: 0.2
The molecule is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. Isolated from Chaetomium globosum, it exhibits natifungal activity against plant pathogenic fungi. It has a role as an antifungal agent and a Chaetomium metabolite. It is an azaphilone, a gamma-lactone, an organochlorine compound, an enone, a secondary alcohol, a beta-hydroxy ketone and an organic heterotricyclic compound.
IUPAC name: (6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
SMILES: CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1
SELFIES: [C][C][C@H1][Branch1][C][C][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C@@][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][=C][Ring1][=C][C][Ring2][Ring1][Ring2][=C][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12-,13+,23-/m0/s1
Topological polar surface area: 89.9
XLogP: 3.3
The molecule is an amygdalin in which the stereocentre on the cyanohydrin function has R-configuration. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It derives from a (R)-mandelonitrile.
IUPAC name: (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
SMILES: N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
SELFIES: [N][#C][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
Topological polar surface area: 202.0
XLogP: -2.7