introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 1-(phosphoribosyl)imidazolecarboxamide that is acadesine in which the hydroxy group at the 5' position has been converted to its monophosphate derivative. It has a role as a cardiovascular drug, a plant metabolite, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 1-(phosphoribosyl)imidazolecarboxamide and an aminoimidazole. It derives from an acadesine. It is a conjugate acid of a 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-).
IUPAC name: [(2R,3S,4R,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: N=C(O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N
SELFIES: [N][=C][Branch1][C][O][C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Ring2][Ring1][C][N]
InChI: InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 203.0
XLogP: -3.8
The molecule is a HETE having a (5S)-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. It has a role as a human metabolite and a mouse metabolite. It derives from an icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of a 5(S)-HETE(1-).
IUPAC name: (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=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][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
Topological polar surface area: 57.5
XLogP: 5.2
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with one of the two carboxy groups of tetradecanedioic acid. It derives from a tetradecanedioic acid. It is a conjugate acid of a tetradecanedioyl-CoA(5-).
IUPAC name: 14-[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]ethylsulfanyl]-14-oxotetradecanoic acid
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)CCCCCCCCCCCCC(=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][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C35H60N7O19P3S/c1-35(2,30(48)33(49)38-16-15-24(43)37-17-18-65-26(46)14-12-10-8-6-4-3-5-7-9-11-13-25(44)45)20-58-64(55,56)61-63(53,54)57-19-23-29(60-62(50,51)52)28(47)34(59-23)42-22-41-27-31(36)39-21-40-32(27)42/h21-23,28-30,34,47-48H,3-20H2,1-2H3,(H,37,43)(H,38,49)(H,44,45)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/t23-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 426.0
XLogP: -1.2
The molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5. It has a role as an antinematodal drug, a tubulin modulator and a microtubule-destabilising agent. It is a member of benzimidazoles, a carbamate ester and an aromatic ketone. It derives from a hydride of a 1H-benzimidazole.
IUPAC name: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
SMILES: COC(O)=Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
SELFIES: [C][O][C][Branch1][C][O][=N][C][=N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][NH1][Ring1][P]
InChI: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
Topological polar surface area: 84.1
XLogP: 2.8
The molecule is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). An isomer of callophycoic acid C, it is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid, an organobromine compound and a tertiary alcohol.
IUPAC name: (9S,10S,10aR)-9-bromo-10-[2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl]-10-methyl-8,9,10a,11-tetrahydro-7H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILES: CC1(C)[C@@H](Br)CC[C@](C)(O)[C@H]1CC[C@@]1(C)[C@@H]2Cc3cc(C(=O)O)ccc3OC=C2CC[C@@H]1Br
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][Br][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#Branch2][C][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][=C][Ring1][=C][C][C][C@@H1][Ring2][Ring1][Ring1][Br]
InChI: InChI=1S/C27H36Br2O4/c1-25(2)21(27(4,32)12-10-22(25)28)9-11-26(3)19-14-18-13-16(24(30)31)5-7-20(18)33-15-17(19)6-8-23(26)29/h5,7,13,15,19,21-23,32H,6,8-12,14H2,1-4H3,(H,30,31)/t19-,21+,22+,23+,26+,27+/m1/s1
Topological polar surface area: 66.8
XLogP: 6.4
The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 22-positions. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is a secondary allylic alcohol, a dihydroxydocosahexaenoic acid and an omega-hydroxy fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid.
IUPAC name: (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosa-4,7,10,12,16,19-hexaenoic acid
SMILES: O=C(O)CC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCO
SELFIES: [O][=C][Branch1][C][O][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][O]
InChI: InChI=1S/C22H32O4/c23-20-16-12-8-7-10-14-18-21(24)17-13-9-5-3-1-2-4-6-11-15-19-22(25)26/h1-2,5-6,8-14,17,21,23-24H,3-4,7,15-16,18-20H2,(H,25,26)/b2-1-,9-5-,11-6-,12-8-,14-10-,17-13+/t21-/m1/s1
Topological polar surface area: 77.8
XLogP: 3.9
The molecule is an organosulfonate oxoanion that is the conjugate base of coenzyme M; major species at pH 7.3. It is a conjugate base of a coenzyme M.
IUPAC name: 2-sulfanylethanesulfonate
SMILES: O=S(=O)([O-])CCS
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][S]
InChI: InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1
Topological polar surface area: 66.6
XLogP: -0.7
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriaconta-18,21,24,27,30,33-hexaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=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][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=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/C57H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,43-44,46,50-52,56,68-69H,4,7,10,13,16,19,22-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1
Topological polar surface area: 417.0
XLogP: 6.6
The molecule is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line It has a role as a metabolite. It is a resin glycoside, a pentasaccharide derivative, a cinnamate ester, a macrocyclic lactone and a dodecanoate ester. It derives from a trans-cinnamic acid, a (S)-2-methylbutyric acid, a dodecanoic acid and a jalapinolic acid.
IUPAC name: [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate
SMILES: CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)/C=C/c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][Branch1][O][O][C@@H1][C@H1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C@H1][Branch1][=Branch1][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Branch1][#Branch1][O][C@H1][Ring2][Ring2][C][C][C@@H1][Ring2][Ring2][Ring1][O][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring2][=N][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][N][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C@@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][=Branch2][O][C@H1][Ring2][=Branch1][Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C72H116O25/c1-10-13-15-16-17-18-21-24-32-38-50(74)92-66-65(97-68-56(80)54(78)52(76)42(5)84-68)61(94-69-57(81)62(59(44(7)86-69)93-67(83)41(4)12-3)91-51(75)40-39-47-33-28-26-29-34-47)46(9)88-72(66)95-60-45(8)87-70-58(82)63(60)90-49(73)37-31-25-22-19-20-23-30-36-48(35-27-14-11-2)89-71-64(96-70)55(79)53(77)43(6)85-71/h26,28-29,33-34,39-46,48,52-66,68-72,76-82H,10-25,27,30-32,35-38H2,1-9H3/b40-39+/t41-,42-,43+,44-,45-,46-,48-,52-,53-,54+,55-,56+,57+,58+,59-,60-,61-,62-,63-,64+,65+,66+,68-,69-,70-,71-,72-/m0/s1
Topological polar surface area: 339.0
XLogP: 10.9
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-19-hydroxynonadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-19-hydroxynonadec-2-enoic acid. It is a conjugate acid of an oscr#33(1-).
IUPAC name: (E)-19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonadec-2-enoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][=Branch2][O][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][Branch1][C][O][C][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C25H46O6/c1-21-22(26)20-23(27)25(31-21)30-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(28)29/h16,18,21-23,25-27H,2-15,17,19-20H2,1H3,(H,28,29)/b18-16+/t21-,22+,23+,25+/m0/s1
Topological polar surface area: 96.2
XLogP: 6.9
The molecule is a ortho- and peri-fused tricyclic hydrocarbon that occurs in coal tar. It is an ortho- and peri-fused polycyclic arene, a member of acenaphthylenes and an ortho- and peri-fused tricyclic hydrocarbon.
IUPAC name: acenaphthylene
SMILES: C1=Cc2cccc3cccc1c23
SELFIES: [C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][O][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H
Topological polar surface area: 0.0
XLogP: 3.7
The molecule is a 2-methylbutanedioic acid in which the methyl group at position 2 has R-configuration. It is an enantiomer of a (S)-methylsuccinic acid.
IUPAC name: (2R)-2-methylbutanedioic acid
SMILES: C[C@H](CC(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m1/s1
Topological polar surface area: 74.6
XLogP: -0.2
The molecule is the arenesulfonic acid that is benzenesulfonic acid substituted at the ortho position by an amino group and at the para posiion It is a C-nitro compound and an arenesulfonic acid.
IUPAC name: 2-amino-5-nitrobenzenesulfonic acid
SMILES: Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O
SELFIES: [N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C6H6N2O5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,7H2,(H,11,12,13)
Topological polar surface area: 135.0
XLogP: 0.4
The molecule is an abietane diterpenoid having the skeleton of abietane with double bonds at C-7 and C-13 and a hydroxy function at C-18. It derives from a hydride of an abieta-7,13-diene.
IUPAC name: [(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanol
SMILES: CC(C)C1=CC2=CC[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][C][C@H1][C@][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1
Topological polar surface area: 20.2
XLogP: 4.9
The molecule is zwitterionic form of N(6)-hydroxy-L-lysine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a N(6)-hydroxy-L-lysine.
IUPAC name: (2S)-2-azaniumyl-6-(hydroxyamino)hexanoate
SMILES: N[C@@H](CCCCNO)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch1][C][C][C][C][N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1
Topological polar surface area: 100.0
XLogP: -2.6
The molecule is a cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-(trifluoromethyl)benzoyl group. It is used in the treatment of hereditary tyrosinemia type 1. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a member of cyclohexanones, a C-nitro compound, a member of (trifluoromethyl)benzenes and a mesotrione.
IUPAC name: 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
SELFIES: [O][=C][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2
Topological polar surface area: 97.0
XLogP: 2.3
The molecule is a hydrate that is the hexahydrate form of ammonium magnesium phosphate. It is a constituent of urinary calculi. It has a role as a fertilizer. It is a hydrate and a phosphate mineral. It contains an ammonium magnesium phosphate.
IUPAC name: azanium;magnesium;phosphate;hexahydrate
SMILES: N.O.O.O.O.O.O.O=P([O-])([O-])O.[Mg+2]
SELFIES: [N].[O].[O].[O].[O].[O].[O].[O][=P][Branch1][C][O-1][Branch1][C][O-1][O].[Mg+2]
InChI: InChI=1S/Mg.H3N.H3O4P.6H2O/c;;1-5(2,3)4;;;;;;/h;1H3;(H3,1,2,3,4);6*1H2/q+2;;;;;;;;/p-2
Topological polar surface area: 93.2
The molecule is a tripeptide composed of L-tryptophan, L-alanine, and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-tryptophan, a L-alanine and a L-aspartic acid.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]butanedioic acid
SMILES: C[C@H](N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=N[C@@H](CC(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H22N4O6/c1-9(16(25)22-14(18(27)28)7-15(23)24)21-17(26)12(19)6-10-8-20-13-5-3-2-4-11(10)13/h2-5,8-9,12,14,20H,6-7,19H2,1H3,(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t9-,12-,14-/m0/s1
Topological polar surface area: 175.0
XLogP: -3.1
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an actin polymerisation inhibitor, an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.
IUPAC name: (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILES: C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)N=C(O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N=C(O)[C@H](C)N=C(O)[C@@H](C)C1
SELFIES: [C][/C][=C][\C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][C][=C][Branch1][C][Br][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][C][Ring2][Ring2][=N]
InChI: InChI=1S/C35H43BrN4O6/c1-19-14-20(2)16-22(4)46-31(42)18-29(24-10-12-25(41)13-11-24)39-35(45)30(40-34(44)23(5)37-33(43)21(3)15-19)17-27-26-8-6-7-9-28(26)38-32(27)36/h6-14,20-23,29-30,38,41H,15-18H2,1-5H3,(H,37,43)(H,39,45)(H,40,44)/b19-14+/t20-,21-,22-,23-,29+,30+/m0/s1
Topological polar surface area: 150.0
XLogP: 5.5
The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and prenol (gamma,gamma-dimethylallyl alcohol). It derives from an UTP and a prenol.
IUPAC name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate
SMILES: CC(C)=CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][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]
InChI: InChI=1S/C14H23N2O15P3/c1-8(2)4-6-27-32(21,22)30-34(25,26)31-33(23,24)28-7-9-11(18)12(19)13(29-9)16-5-3-10(17)15-14(16)20/h3-5,9,11-13,18-19H,6-7H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)(H,15,17,20)/t9-,11-,12-,13-/m1/s1
Topological polar surface area: 248.0
XLogP: -3.8
The molecule is a C-glycosyl compound that is isovitexin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively It has a role as a metabolite. It is a C-glycosyl compound, a monohydroxyflavone, a cinnamate ester, a glycosyloxyflavone and a beta-D-glucoside. It derives from a trans-sinapic acid and an isovitexin.
IUPAC name: [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES: COc1cc(/C=C/C(=O)OC[C@H]2OC(Oc3cc4oc(-c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5)cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Branch2][=Branch2][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][O][C][Branch2][=Branch1][=C][O][C][=C][C][O][C][Branch2][Ring1][P][C][=C][C][=C][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][=C][Ring2][Ring1][C][=C][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch2][C][Branch1][C][O][=C][Ring2][Ring1][=C][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][=C][C][Branch1][Ring1][O][C][=C][Ring2][Branch1][P][O]
InChI: InChI=1S/C44H50O24/c1-60-23-9-16(10-24(61-2)31(23)49)3-8-28(48)62-15-27-34(52)38(56)41(59)44(68-27)66-22-12-21-29(35(53)30(22)42-39(57)36(54)32(50)25(13-45)65-42)19(47)11-20(64-21)17-4-6-18(7-5-17)63-43-40(58)37(55)33(51)26(14-46)67-43/h3-12,25-27,32-34,36-46,49-59H,13-15H2,1-2H3/b8-3+/t25-,26-,27-,32-,33-,34-,36+,37+,38+,39-,40-,41-,42+,43-,44?/m1/s1
Topological polar surface area: 380.0
XLogP: -1.7
The molecule is a C21-steroid that is cortisol bearing an additional hydroxy substituent at the 6beta-position. In humans, it is produced as a metabolite of cortisol by cytochrome p450-3A4 (CYP3A4, an important enzyme involved in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. It has a role as a mammalian metabolite, a human metabolite and a probe. It is a C21-steroid, a 6beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cortisol.
IUPAC name: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C][C@@H1][C@@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1
Topological polar surface area: 115.0
XLogP: 0.3