introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a rifamycin SV.
IUPAC name: (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate
SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc([O-])c4c3C2=O)N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
SELFIES: [C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch1][P][C][=C][Branch1][C][O-1][C][Ring1][Branch2][=C][Ring1][=C][C][Ring2][Ring1][C][=O][N][=C][Branch1][C][O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][#C][C]
InChI: InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
Topological polar surface area: 204.0
XLogP: 5.6
The molecule is an aromatic amime that is the base component of spirit blue dye (the hydrochloride salt). It has a role as a dye. It is a secondary amino compound, an aromatic amine, an imine and an olefinic compound. It is a conjugate base of a spirit blue(1+).
IUPAC name: 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline
SMILES: C1=CC(=C(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccccc3)cc2)C=CC1=Nc1ccccc1
SELFIES: [C][=C][C][=Branch2][Ring2][O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][C][Ring2][Ring1][P][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C37H29N3/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33/h1-27,38-39H
Topological polar surface area: 36.4
XLogP: 9.5
The molecule is a quaternary ammonium salt that is the tetrakis(N,N,N-trimethylmethammonium) salt of 5-({[4-(13-{4-[({3-carboxy-4-[(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)methyl]phenyl}carbonyl)amino]-2,5-bis(methyloxy)phenyl}-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl)-2-hydroxy-5-(methyloxy)phenyl]amino}carbonyl)-2-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. It has a role as a fluorochrome.
IUPAC name: 5-[[4-[13-[4-[[3-carboxylato-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]-2,5-dimethoxyphenyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-2,5-dimethoxyphenyl]carbamoyl]-2-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)benzoate;tetramethylazanium
SMILES: COc1cc(N2CCOCCOCCN(c3cc(OC)c(N=C([O-])c4ccc(-c5c6cc(Cl)c(=O)cc-6oc6cc([O-])c(Cl)cc56)c(C(=O)O)c4)cc3OC)CCOCC2)c(OC)cc1N=C([O-])c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc([O-])c(Cl)cc23)c(C(=O)O)c1.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][P][N][C][C][O][C][C][O][C][C][N][Branch2][=Branch1][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Branch1][#Branch2][N][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][C][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O-1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C][Ring1][Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][O][C][=C][Ring2][Ring2][=Branch1][O][C][C][C][O][C][C][Ring2][Branch1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Branch1][#C][N][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][C][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O-1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C][Ring1][Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][O].[C][N+1][Branch1][C][C][Branch1][C][C][C].[C][N+1][Branch1][C][C][Branch1][C][C][C].[C][N+1][Branch1][C][C][Branch1][C][C][C].[C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C68H56Cl4N4O19.4C4H12N/c1-87-59-27-49(61(89-3)25-47(59)73-65(81)33-5-7-35(37(19-33)67(83)84)63-39-21-43(69)51(77)29-55(39)94-56-30-52(78)44(70)22-40(56)63)75-9-13-91-14-10-76(12-16-93-18-17-92-15-11-75)50-28-60(88-2)48(26-62(50)90-4)74-66(82)34-6-8-36(38(20-34)68(85)86)64-41-23-45(71)53(79)31-57(41)95-58-32-54(80)46(72)24-42(58)64;4*1-5(2,3)4/h5-8,19-32,77,79H,9-18H2,1-4H3,(H,73,81)(H,74,82)(H,83,84)(H,85,86);4*1-4H3/q;4*+1/p-4
Topological polar surface area: 308.0
The molecule is an abietane diterpenoid lacking the isopropyl substituent with an aromatic C-ring and a hydroxy group at the 12-position. It derives from a hydride of a podocarpane.
IUPAC name: (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILES: C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
SELFIES: [C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C@][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][N]
InChI: InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1
Topological polar surface area: 57.5
XLogP: 4.1
The molecule is the R-enantiomer of etodolac. It is inactive, in contrast to the enantiomer, (S)-etodolac, which is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. It is an enantiomer of a (S)-etodolac.
IUPAC name: 2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILES: CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O)OCC3
SELFIES: [C][C][C][=C][C][=C][C][C][=C][Branch1][#Branch1][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C@@][Branch1][Ring1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][C][Ring1][=C]
InChI: InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m1/s1
Topological polar surface area: 62.3
XLogP: 2.8
The molecule is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-serine.
IUPAC name: (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
SMILES: CC(C)[C@H](N=C(O)[C@H](C)N)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CO)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H26N4O8/c1-6(2)11(19-12(23)7(3)16)14(25)17-8(4-10(21)22)13(24)18-9(5-20)15(26)27/h6-9,11,20H,4-5,16H2,1-3H3,(H,17,25)(H,18,24)(H,19,23)(H,21,22)(H,26,27)/t7-,8-,9-,11-/m0/s1
Topological polar surface area: 208.0
XLogP: -4.7
The molecule is a phosphatidylcholine 30:0 in which the acyl group specified at positions 1 and 2 is pentadecanoyl. It derives from a pentadecanoic acid.
IUPAC name: [(2R)-2,3-di(pentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
SELFIES: [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]
InChI: InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.4
The molecule is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has octadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis. It has a role as an antihypertensive agent, a beta-adrenergic antagonist, a hematologic agent, a vasodilator agent and a bronchoconstrictor agent.
IUPAC name: [(2R)-2-acetyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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][C][=O]
InChI: InChI=1S/C28H58NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h28H,6-26H2,1-5H3/t28-/m1/s1
Topological polar surface area: 94.1
XLogP: 7.6
The molecule is a macrolide antibiotic that is narbonolide having a 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue attached at position 6. It is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a narbonolide. It is a conjugate base of a narbomycin(1+).
IUPAC name: (3R,5R,6S,7S,9R,11E,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C@H1][Ring2][Ring1][P][C]
InChI: InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/b12-11+/t15-,16-,17+,18-,19+,20-,21+,23-,25-,26+,28+/m1/s1
Topological polar surface area: 102.0
XLogP: 4.4
The molecule is dianion of D-erythritol 4-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a D-erythritol 4-phosphate.
IUPAC name: [(2R,3S)-2,3,4-trihydroxybutyl] phosphate
SMILES: O=P([O-])([O-])OC[C@@H](O)[C@@H](O)CO
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1
Topological polar surface area: 133.0
XLogP: -3.6
The molecule is a member of the class of hydroxybiphenyls that is phenol in which the hydrogen at position 3 has been replaced by a phenyl group.
IUPAC name: 3-phenylphenol
SMILES: Oc1cccc(-c2ccccc2)c1
SELFIES: [O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N]
InChI: InChI=1S/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H
Topological polar surface area: 20.2
XLogP: 3.2
The molecule is the simplest member of the class of benzoyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoic acid. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a benzoyl-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] benzenecarbothioate
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)c1ccccc1
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][Ring1][=Branch1]
InChI: InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 389.0
XLogP: -4.0
The molecule is a hexadecenoic acid having a trans-double bond at the 3-position. It has a role as a plant metabolite.
IUPAC name: (E)-hexadec-3-enoic acid
SMILES: CCCCCCCCCCCC/C=C/CC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18)/b14-13+
Topological polar surface area: 37.3
XLogP: 6.6
The molecule is the organic sodium salt of ethylenediaminetetraacetic acid (EDTA) in which three sodium cations are associated with one trianion of EDTA. It contains an EDTA(3-).
IUPAC name: trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate
SMILES: O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].[Na+].[Na+].[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O-1].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/C10H16N2O8.3Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;3*+1/p-3
Topological polar surface area: 164.0
The molecule is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0).
IUPAC name: [(2R,3S,4S,5S,6S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S)-2-(2,3-dihydroxytetracosanoylamino)-3,4-dihydroxyoctadecoxy]-oxidophosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C([O-])=N[C@@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
SELFIES: [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][C][Branch1][C][O-1][=N][C@@H1][Branch2][#Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][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][=Branch2][O][C@H1][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C60H117NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(63)43(65)59(78)61-38(42(64)39(62)34-32-30-28-26-24-16-14-12-10-8-6-4-2)36-83-89(79,80)88-58-54(76)50(72)49(71)53(75)57(58)86-60-55(77)45(67)44(66)41(85-60)37-84-90(81,82)87-56-51(73)47(69)46(68)48(70)52(56)74/h38-58,60,62-77H,3-37H2,1-2H3,(H,61,78)(H,79,80)(H,81,82)/p-2/t38-,39?,40?,41+,42-,43?,44+,45-,46?,47-,48+,49+,50+,51+,52+,53-,54+,55-,56?,57+,58+,60-/m0/s1
Topological polar surface area: 488.0
XLogP: 4.7
The molecule is an amino tetrasaccharide consisting of alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a glycoside, a C-nitro compound, an amino tetrasaccharide and a carbohydrate acid derivative.
IUPAC name: (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C@@H1][Ring2][Ring1][C][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][C@@H1][Ring2][Branch1][=Branch2][O]
InChI: InChI=1S/C34H47N3O25/c1-9(40)35-15-18(43)17(42)13(7-38)56-31(15)59-26-21(46)23(48)34(62-28(26)30(51)52)58-24-14(8-39)57-32(16(19(24)44)36-10(2)41)60-25-20(45)22(47)33(61-27(25)29(49)50)55-12-5-3-11(4-6-12)37(53)54/h3-6,13-28,31-34,38-39,42-48H,7-8H2,1-2H3,(H,35,40)(H,36,41)(H,49,50)(H,51,52)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,31-,32-,33-,34-/m1/s1
Topological polar surface area: 435.0
XLogP: -6.4
The molecule is a retinoate that is the conjugate base of 11-cis-retinoic acid, obtaained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-cis-retinoic acid.
IUPAC name: (2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILES: CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1
SELFIES: [C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][\C][Branch1][C][C][=C][\C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6-,12-11+,15-8+,16-14+
Topological polar surface area: 40.1
XLogP: 6.9
The molecule is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a 19-oxo steroid, a member of cardenolides and a steroid aldehyde. It derives from a 5beta-cardanolide.
IUPAC name: (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][Branch1][C][C][C@][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][N][Ring1][Branch2][C][=O][C@@][Ring2][Ring1][C][Branch1][C][O][C][C][C@@H1][Ring2][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]
InChI: InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1
Topological polar surface area: 104.0
XLogP: 0.6
The molecule is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2H-imidazol-4-yl group. It has a role as a metabolite. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid. It is a tautomer of an imidazol-5-ylacetic acid and an imidazol-4-ylacetic acid.
IUPAC name: 2-(2H-imidazol-4-yl)acetic acid
SMILES: O=C(O)CC1=NCN=C1
SELFIES: [O][=C][Branch1][C][O][C][C][=N][C][N][=C][Ring1][Branch1]
InChI: InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)
Topological polar surface area: 62.0
XLogP: -0.8
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: 2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]octacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(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][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C45H91NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-43(49)45(51)46-41(39-47)44(50)42(48)37-34-31-28-26-25-27-30-33-36-40(2)3/h40-44,47-50H,4-39H2,1-3H3,(H,46,51)/t41-,42+,43?,44-/m0/s1
Topological polar surface area: 110.0
XLogP: 17.2
The molecule is a monocarboxylic acid anion that is the conjugate base of hederagenin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a hederagenin.
IUPAC name: (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-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: CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][N][C][Ring2][Ring1][P]
InChI: InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/p-1/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
Topological polar surface area: 80.6
XLogP: 7.5
The molecule is an aromatic ether comprised of phenetole substituted at C-2 and C-4 by nitro groups. It is an aromatic ether and a C-nitro compound.
IUPAC name: 1-ethoxy-2,4-dinitrobenzene
SMILES: CCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
SELFIES: [C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3
Topological polar surface area: 101.0
XLogP: 2.3
The molecule is a sulfooxy steroid. It derives from a cholic acid. It is a conjugate acid of a glycochenodeoxycholate 7-sulfate(2-) and a glycochenodeoxycholic acid sulfate anion.
IUPAC name: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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]3[C@H](OS(=O)(=O)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@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
Topological polar surface area: 159.0
XLogP: 3.9