introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is needed for the new reaction: trans,octacis-decaprenyl phosphate + 5-phospho-alpha-D-ribose 1-diphosphate = trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate + diphosphate It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate.
IUPAC name: [(2R,3S,4R,5S)-5-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy]-oxidophosphoryl]oxy-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])O[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
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][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-1][O][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C55H92O11P2/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-68(61,62)66-55-54(57)53(56)52(65-55)41-64-67(58,59)60/h21,23,25,27,29,31,33,35,37,39,52-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)(H2,58,59,60)/p-3/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1
Topological polar surface area: 181.0
XLogP: 13.8
The molecule is a tertiary amino compound that consists of cyclohexane having piperidin-1-yl and benzothiophen-2-yl groups attached at position 1. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of phencyclidine (PCP) and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It is a member of 1-benzothiophenes, a member of piperidines and a tertiary amino compound. It is a conjugate base of a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+).
IUPAC name: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine
SMILES: c1ccc2sc(C3(N4CCCCC4)CCCCC3)cc2c1
SELFIES: [C][=C][C][=C][S][C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2
Topological polar surface area: 31.5
XLogP: 5.3
The molecule is a secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 4-hydroxyphenethyl ester (the 2S,3E,4S stereoisomer). An important phenolic compound present in olive cultivars. It has a role as a plant metabolite and an antineoplastic agent. It is a secoiridoid glycoside, a methyl ester, a diester, a member of pyrans, a member of phenols and a beta-D-glucoside.
IUPAC name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES: C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)cc1
SELFIES: [C][/C][=C][/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][O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3+/t16-,18+,20+,21-,22+,24-,25-/m0/s1
Topological polar surface area: 181.0
XLogP: -0.1
The molecule is a decanoate ester obtained by the formal condensation of carboxy group of decanoic acid with propanol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a decanoic acid and a propan-1-ol.
IUPAC name: propyl decanoate
SMILES: CCCCCCCCCC(=O)OCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C]
InChI: InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h3-12H2,1-2H3
Topological polar surface area: 26.3
XLogP: 5.1
The molecule is a geometric isomer of ubiquinone-10 in which the double bonds at positions 2, 10 and 26 are in the Z conformation. It is a member of ubiquinones and a member of 1,4-benzoquinones.
IUPAC name: 2-[(2Z,6Z,10Z,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILES: COC1=C(OC)C(=O)C(C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C)=C(C)C1=O
SELFIES: [C][O][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][Branch2][=Branch1][#Branch1][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][/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][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Ring2][Branch1][N][=O]
InChI: InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26-,46-28-,47-30-,48-32+,49-34+,50-36+,51-38-,52-40-,53-42-
Topological polar surface area: 52.6
XLogP: 19.4
The molecule is an isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively. It derives from an isocoumarin.
IUPAC name: 8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES: CC1Cc2cccc(O)c2C(=O)O1
SELFIES: [C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring1][N]
InChI: InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3
Topological polar surface area: 46.5
XLogP: 2.4
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-hydroxypropyl dihydrogen phosphate; major species at pH 7.3. It is a conjugate base of a 2-hydroxypropyl dihydrogen phosphate.
IUPAC name: 2-hydroxypropyl phosphate
SMILES: CC(O)COP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2
Topological polar surface area: 92.6
XLogP: -2.0
The molecule is one of four possible geometric isomers of sorbic acid, having cis- and trans-double bonds at positions 2 and 4 respectively.
IUPAC name: (2Z,4E)-hexa-2,4-dienoic acid
SMILES: C/C=C/C=C\C(=O)O
SELFIES: [C][/C][=C][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4-
Topological polar surface area: 37.3
XLogP: 1.3
The molecule is a dihydroxybenzenesulfonic acid that is hydroquinone in which one of the phenyl hydrogens is substituted by a sulfonic acid group. It has a role as a metabolite. It is a dihydroxybenzenesulfonic acid and a member of hydroquinones. It derives from a hydroquinone.
IUPAC name: 2,5-dihydroxybenzenesulfonic acid
SMILES: O=S(=O)(O)c1cc(O)ccc1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)
Topological polar surface area: 103.0
XLogP: -0.1
The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring1][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,33,36,40H,3-10,12,14-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,22-21-,28-26-,36-33-/t40-/m1/s1
Topological polar surface area: 117.0
XLogP: 10.0
The molecule is a proanthocyanidin found in Cinnamomum cassia and Parameria laevigata. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.
IUPAC name: (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)c2c(c3c1O[C@]1(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c4[C@H]3[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][#C][C][=C][Ring1][#Branch1][O][C@][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][=Branch1][C@H1][Ring2][Ring1][Ring2][O][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][Ring1][#C]
InChI: InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60(59(46)79,84-58(48)49)22-4-8-29(66)34(71)12-22/h1-16,18,38,44-46,51-55,59,61-79H,17H2/t38-,44-,45+,46-,51-,52-,53-,54-,55-,59-,60+/m1/s1
Topological polar surface area: 431.0
XLogP: 4.3
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E)-octenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-octenoyl-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] (E)-oct-3-enethioate
SMILES: CCCC/C=C/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][=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/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b8-7+/t18-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 389.0
XLogP: -3.2
The molecule is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inhibiting the conversion of lanosterol to ergosterol, it invades a fungus' ability to synthesize cell walls. A modified form of echinocandin B, it is an antimycotic agent against Candida albicans. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug.
IUPAC name: N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-octoxybenzamide
SMILES: CCCCCCCCOc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](O)N=C(O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@@H](C)O)N=C(O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)cc3)N=C(O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)N=C2O)cc1
SELFIES: [C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch2][Branch2][O][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][N][=C][Branch1][C][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Ring2][Branch1][=Branch1][O][C][=C][Ring2][Branch1][S]
InChI: InChI=1S/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/t24-,25+,26+,30+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,45+/m0/s1
Topological polar surface area: 377.0
XLogP: 0.7
The molecule is a proanthocyanidin that is (+)-catechin and (-)-epicatechin units joined by a bond between positions 4 and 6' respectively in an alpha-configuration. Procyanidin B8 is found in acorn and is present in fruit and leaves of blackberry (Rubus fruticosus), raspberry (Rubus idaeus) and cowberry (Vaccinium vitis idaea). It can be also found in grape seeds and in beer. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin.
IUPAC name: (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc2c(c1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring1][P]
InChI: InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26+,28+,29-,30-/m1/s1
Topological polar surface area: 221.0
XLogP: 2.4
The molecule is an alpha-curcumene that has R configuration at the chiral centre. It has a role as a metabolite. It is an enantiomer of a (+)-alpha-curcumene.
IUPAC name: 1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]benzene
SMILES: CC(C)=CCC[C@@H](C)c1ccc(C)cc1
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1
Topological polar surface area: 0.0
XLogP: 5.4
The molecule is the D-enantiomer of 2-dehydroerythrose 1-phosphate. It derives from a D-erythrulose. It is a conjugate acid of a D-erythrulose 1-phosphate(2-). It is an enantiomer of a L-erythrulose 1-phosphate.
IUPAC name: [(3R)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
SMILES: O=C(COP(=O)(O)O)[C@H](O)CO
SELFIES: [O][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m1/s1
Topological polar surface area: 124.0
XLogP: -3.1
The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2', 3 and 4. The precursor of 3',4'-dihydroxyaurone. It is a member of chalcones and a member of catechols. It derives from a trans-chalcone. It is a conjugate acid of a 2',3,4-trihydroxy-trans-chalcone(1-).
IUPAC name: (E)-3-(3,4-dihydroxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1O
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C15H12O4/c16-12-4-2-1-3-11(12)13(17)7-5-10-6-8-14(18)15(19)9-10/h1-9,16,18-19H/b7-5+
Topological polar surface area: 77.8
XLogP: 3.2
The molecule is the (R)-enantiomer of 5-(methoxymethyl)-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid. It is a conjugate acid of a (R)-imazamox(1-). It is an enantiomer of a (S)-imazamox.
IUPAC name: 5-(methoxymethyl)-2-[(4R)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]pyridine-3-carboxylic acid
SMILES: COCc1cnc(C2=NC(=O)[C@@](C)(C(C)C)N2)c(C(=O)O)c1
SELFIES: [C][O][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/t15-/m1/s1
Topological polar surface area: 101.0
XLogP: 0.9
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxyhexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[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][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][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/C43H85NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-31-34-37-42(47)43(48)44-40(38-45)41(46)36-33-30-27-25-22-23-26-29-32-35-39(2)3/h33,36,39-42,45-47H,4-32,34-35,37-38H2,1-3H3,(H,44,48)/b36-33+/t40-,41+,42?/m0/s1
Topological polar surface area: 89.8
XLogP: 16.7
The molecule is a tetramethylrhodium dye conjugated to the bicyclic peptide phalloidin via a thiourea linkage. It has a role as a fluorochrome. It derives from a phalloidin and a tetramethylrhodamine.
IUPAC name: (3E)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14R,18S,20S,23S,28S,31S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid
SMILES: C[C@@H]1N=C(O)[C@H](C[C@@](C)(O)CN=C(S)/N=C2\C=CC(=C3c4ccc(N(C)C)cc4Oc4cc(N(C)C)ccc43)C(C(=O)O)=C2)N=C(O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](N=C(O)[C@@H]([C@H](C)O)N=C1O)C(=O)N1C[C@@H](O)C[C@H]1C(O)=N[C@@H](C)C(O)=N2
SELFIES: [C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch2][=Branch1][=Branch1][C][C@@][Branch1][C][C][Branch1][C][O][C][N][=C][Branch1][C][S][/N][=C][\C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][O][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][Ring2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=N][N][=C][Branch1][C][O][C@@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][C][C@H1][Branch2][Ring1][Ring2][N][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][=C][Ring2][=Branch1][Branch1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][Ring2][Ring2][Branch2]
InChI: InChI=1S/C60H70N12O13S2/c1-28-50(75)65-42-23-39-35-11-9-10-12-41(35)68-56(39)87-26-44(57(81)72-25-34(74)22-45(72)54(79)63-28)67-55(80)49(30(3)73)69-51(76)29(2)62-53(78)43(66-52(42)77)24-60(4,84)27-61-59(86)64-31-13-16-36(40(19-31)58(82)83)48-37-17-14-32(70(5)6)20-46(37)85-47-21-33(71(7)8)15-18-38(47)48/h9-21,28-30,34,42-45,49,68,73-74,84H,22-27H2,1-8H3,(H,61,86)(H,62,78)(H,63,79)(H,65,75)(H,66,77)(H,67,80)(H,69,76)(H,82,83)/b64-31+/t28-,29-,30-,34-,42-,43-,44-,45-,49+,60+/m0/s1
Topological polar surface area: 406.0
XLogP: 2.3
The molecule is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of vibrioferrin. The major species at pH 7.3. It has a role as a marine metabolite and a siderophore. It is a conjugate base of a vibrioferrin.
IUPAC name: (2R)-2-[2-[2-[[(2S)-2-(2-carboxylato-2-hydroxy-5-oxopyrrolidin-1-yl)propanoyl]amino]ethoxy]-2-oxoethyl]-2-hydroxybutanedioate
SMILES: C[C@@H](C([O-])=NCCOC(=O)C[C@](O)(CC(=O)[O-])C(=O)[O-])N1C(=O)CCC1(O)C(=O)O
SELFIES: [C][C@@H1][Branch2][Ring1][#C][C][Branch1][C][O-1][=N][C][C][O][C][=Branch1][C][=O][C][C@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H22N2O12/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27)/p-3/t8-,15+,16?/m0/s1
Topological polar surface area: 237.0
XLogP: -1.6
The molecule is a eudesmane sesquiterpenoid that is 4a-methyl-8-methylidene-decahydronaphthalene carrying additional hydroxy and isopropyl substituents at positions 1 and 2 respectively (the 1S,2S,4aS,8aS-diastereomer). It is a eudesmane sesquiterpenoid, a secondary alcohol and a homoallylic alcohol.
IUPAC name: (1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
SMILES: C=C1CCC[C@@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12
SELFIES: [C][=C][C][C][C][C@@][Branch1][C][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][#C][Ring1][O]
InChI: InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13+,14-,15-/m0/s1
Topological polar surface area: 20.2
XLogP: 4.2