introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-trifluoromethyl)hexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-[4-(trifluoromethyl)phenyl]hexanamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCc1ccc(C(F)(F)F)cc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][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][N][=C][Branch1][C][O][C][C][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C37H62F3NO9/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-29(43)32(45)28(25-49-36-35(48)34(47)33(46)30(24-42)50-36)41-31(44)19-16-13-14-17-26-20-22-27(23-21-26)37(38,39)40/h20-23,28-30,32-36,42-43,45-48H,2-19,24-25H2,1H3,(H,41,44)/t28-,29+,30+,32-,33-,34-,35+,36-/m0/s1
Topological polar surface area: 169.0
XLogP: 7.5
The molecule is a hexadecanoate ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of butanol. It has a role as an animal metabolite, a plant metabolite and an insect repellent.
IUPAC name: butyl hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C]
InChI: InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3
Topological polar surface area: 26.3
XLogP: 8.7
The molecule is a tetrapeptide composed of L-glutamic acid, L-lysine, L-tryptophan and L-alanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-lysine, a L-tryptophan and a L-alanine.
IUPAC name: (4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
SMILES: C[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@H](CCCCN)N=C(O)[C@@H](N)CCC(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch2][Branch1][Ring2][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H36N6O7/c1-14(25(37)38)29-24(36)20(12-15-13-28-18-7-3-2-6-16(15)18)31-23(35)19(8-4-5-11-26)30-22(34)17(27)9-10-21(32)33/h2-3,6-7,13-14,17,19-20,28H,4-5,8-12,26-27H2,1H3,(H,29,36)(H,30,34)(H,31,35)(H,32,33)(H,37,38)/t14-,17-,19-,20-/m0/s1
Topological polar surface area: 230.0
XLogP: -5.9
The molecule is a mannooligosaccharide derivative consisting of a D-mannosyl residue alpha-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl unit linked (1->6). It is a glycoside and a mannooligosaccharide derivative.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-(5-aminopentoxy)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: NCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [N][C][C][C][C][C][O][C@H1][O][C@H1][Branch2][Branch2][Branch1][C][O][C@H1][O][C@H1][Branch2][Ring2][=Branch2][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][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][Branch2][Ring2][Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][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][Branch1][=Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][O][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][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][O][C@@H1][Ring2][Branch2][C][O]
InChI: InChI=1S/C59H103NO46/c60-4-2-1-3-5-89-51-43(87)45(101-58-50(39(83)30(74)20(11-66)97-58)106-59-49(38(82)29(73)21(12-67)98-59)105-55-42(86)35(79)26(70)17(8-63)94-55)31(75)22(99-51)13-90-52-44(88)46(102-57-48(37(81)28(72)19(10-65)96-57)104-54-41(85)34(78)25(69)16(7-62)93-54)32(76)23(100-52)14-91-56-47(36(80)27(71)18(9-64)95-56)103-53-40(84)33(77)24(68)15(6-61)92-53/h15-59,61-88H,1-14,60H2/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-/m1/s1
Topological polar surface area: 759.0
XLogP: -15.8
The molecule is an aminoheptasaccharide that is the MAN-3 glycan, alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc, in which the (1->6) linked mannosyl group has been glycosylated at positions 3 and 6 by alpha-D-mannopyranosyl groups. It is an amino heptasaccharide and a high-mannose oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][#Branch1][O][C@@H1][O][C@H1][Branch2][Branch1][#C][C][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][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][S][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][Branch1][=Branch1][O][C@@H1][Ring2][=Branch1][#C][O]
InChI: InChI=1S/C46H78N2O36/c1-10(54)47-19-26(61)36(15(6-52)74-40(19)71)81-41-20(48-11(2)55)27(62)37(16(7-53)78-41)82-46-35(70)39(84-45-33(68)30(65)23(58)14(5-51)77-45)25(60)18(80-46)9-73-43-34(69)38(83-44-32(67)29(64)22(57)13(4-50)76-44)24(59)17(79-43)8-72-42-31(66)28(63)21(56)12(3-49)75-42/h12-46,49-53,56-71H,3-9H2,1-2H3,(H,47,54)(H,48,55)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40?,41+,42+,43+,44-,45-,46+/m1/s1
Topological polar surface area: 603.0
XLogP: -14.4
The molecule is this is the major tautomer at pH 7.3 of compound 13 of pmid:27690412 It derives from a herquline A(1+).
IUPAC name: (1S,7R,14S)-9-hydroxy-15-aza-17-azoniatetracyclo[12.2.2.13,7.18,12]icosa-3(20),4,8,10,12(19)-pentaen-6-one
SMILES: O=C1C=CC2=C[C@@H]1c1cc(ccc1O)C[C@H]1C[NH2+][C@H](CN1)C2
SELFIES: [O][=C][C][=C][C][=C][C@@H1][Ring1][=Branch1][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C@H1][C][NH2+1][C@H1][Branch1][Branch1][C][N][Ring1][=Branch1][C][Ring2][Ring1][C]
InChI: InChI=1S/C18H20N2O2/c21-17-3-1-11-5-13-9-20-14(10-19-13)6-12-2-4-18(22)16(8-12)15(17)7-11/h1-4,7-8,13-15,19-20,22H,5-6,9-10H2/p+1/t13-,14-,15+/m0/s1
Topological polar surface area: 65.9
XLogP: 1.3
The molecule is a cysteine derivative in which the thiol hydrogen of cysteine is replaced by a 5-acetamido-2-hydroxyphenyl group. It has a role as a human xenobiotic metabolite. It is a cysteine derivative, an organic sulfide, a member of phenols and a member of acetamides. It derives from a paracetamol. It is a tautomer of a S-(5-acetamido-2-hydroxyphenyl)cysteine zwitterion.
IUPAC name: 3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid
SMILES: CC(O)=Nc1ccc(O)c(SCC(N)C(=O)O)c1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][O][C][Branch1][N][S][C][C][Branch1][C][N][C][=Branch1][C][=O][O][=C][Ring1][=C]
InChI: InChI=1S/C11H14N2O4S/c1-6(14)13-7-2-3-9(15)10(4-7)18-5-8(12)11(16)17/h2-4,8,15H,5,12H2,1H3,(H,13,14)(H,16,17)
Topological polar surface area: 138.0
XLogP: -2.3
The molecule is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 1beta (4beta using gibbane skeletal numbering).
IUPAC name: (1R,2R,5R,8R,9S,10R,11S,12S,14R)-12-hydroxy-11,14-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)O)[C@@H](O)C[C@H]2C
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@@][O][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][N][C@H1][Ring1][#Branch1][C@@H1][Ring1][=C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][#C][C]
InChI: InChI=1S/C20H26O5/c1-9-7-19-8-11(9)4-5-12(19)20-10(2)6-13(21)18(3,17(24)25-20)15(20)14(19)16(22)23/h10-15,21H,1,4-8H2,2-3H3,(H,22,23)/t10-,11-,12-,13+,14-,15-,18-,19+,20-/m1/s1
Topological polar surface area: 83.8
XLogP: 2.1
The molecule is an organobromine compound. It has a role as a fluorochrome. It derives from a hydride of a coumarin 480.
IUPAC name: 6-(bromomethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILES: O=c1cc(CBr)c2cc3c4c(c2o1)CCCN4CCC3
SELFIES: [O][=C][C][=C][Branch1][Ring1][C][Br][C][=C][C][=C][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][N][C][C][C][N][Ring1][Branch2][C][C][C][Ring1][N]
InChI: InChI=1S/C16H16BrNO2/c17-9-11-8-14(19)20-16-12-4-2-6-18-5-1-3-10(15(12)18)7-13(11)16/h7-8H,1-6,9H2
Topological polar surface area: 29.5
XLogP: 2.9
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (3S,5R)-fluvastatin. It is a conjugate base of a (3S,5R)-fluvastatin. It is an enantiomer of a (3R,5S)-fluvastatin(1-).
IUPAC name: (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
SMILES: CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21
SELFIES: [C][C][Branch1][C][C][N][C][Branch2][Ring1][C][/C][=C][/C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O]
InChI: InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+/t18-,19-/m0/s1
Topological polar surface area: 85.5
XLogP: 4.1
The molecule is a cephem monocarboxylic acid derivative having a structure based on cephalosporanic acid, deacetoxylated and carrying a 7beta-amino group. It is a monocarboxylic acid and a cephalosporin. It derives from a cephalosporanic acid.
IUPAC name: (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C@H1][Ring1][=Branch1][S][C][Ring1][=N]
InChI: InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4-,7-/m1/s1
Topological polar surface area: 109.0
XLogP: -3.1
The molecule is a quaternary ammonium ion obtained by the protonation of the carboxy function of N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate acid of a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine.
IUPAC name: [(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-trimethylazanium
SMILES: C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1
Topological polar surface area: 66.0
XLogP: 0.0
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 (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-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] (2E,17Z,20Z,23Z,26Z)-dotriaconta-2,17,20,23,26-pentaenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC/C=C/C(=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][=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/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,32-33,40-42,46-48,52,63-64H,4-7,10,13,16,19-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b9-8-,12-11-,15-14-,18-17-,33-32+/t42-,46-,47-,48+,52-/m1/s1
Topological polar surface area: 389.0
XLogP: 7.2
The molecule is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-nonenoic acid. It is a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-nonenoyl-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)-non-2-enethioate
SMILES: CCCCCC/C=C/C(=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][=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/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h9-10,17-19,23-25,29,40-41H,4-8,11-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b10-9+/t19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 389.0
XLogP: -2.2
The molecule is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium brasiliense. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
IUPAC name: (1R,5S,7E,9S,11E,13R,14S,16S,17R,18S)-5,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,6,20-trione
SMILES: C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)N=C(O)[C@]23C(=O)CC[C@H](O)C(=O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O
SELFIES: [C][=C][C@@H1][Branch1][C][C][C@H1][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@][Ring1][S][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C][/C][=C][/C@H1][Ring2][Ring1][C][C@@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25-26,28,30,33,35,38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,26-,28-,30+,32+/m0/s1
Topological polar surface area: 120.0
XLogP: 3.4
The molecule is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). It has a role as a mouse metabolite. It is a sphingomyelin 36:1 and a sphingomyelin d18:1. It derives from an octadecanoic acid.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1
Topological polar surface area: 108.0
XLogP: 13.4
The molecule is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid and an aromatic amino acid. It contains a benzyl group. It is a conjugate base of a phenylalaninium. It is a conjugate acid of a phenylalaninate.
IUPAC name: 2-amino-3-phenylpropanoic acid
SMILES: NC(Cc1ccccc1)C(=O)O
SELFIES: [N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
Topological polar surface area: 63.3
XLogP: -1.5
The molecule is an N-carbamoyl-D-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-D-methionine. Major microspecies at pH 7.3. It is a conjugate base of a N-carbamoyl-D-methionine. It is an enantiomer of a N-carbamoyl-L-methioninate.
IUPAC name: (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILES: CSCC[C@@H](NC(=N)O)C(=O)[O-]
SELFIES: [C][S][C][C][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/p-1/t4-/m1/s1
Topological polar surface area: 121.0
XLogP: 0.1
The molecule is an organic cation consisting of 7-(4-methylanilino)phenazine carrying additional methyl, amino and 4-methylphenyl substituents at positions 2, 3 and 5 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is an organic cation and a member of phenazines.
IUPAC name: 3-methyl-8-N,10-bis(4-methylphenyl)phenazin-10-ium-2,8-diamine
SMILES: Cc1ccc(Nc2ccc3nc4cc(C)c(N)cc4[n+](-c4ccc(C)cc4)c3c2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][O][N][C][=C][C][=C][N][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][C][Ring1][Branch2][=N+1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C27H24N4/c1-17-4-8-20(9-5-17)29-21-10-13-24-26(15-21)31(22-11-6-18(2)7-12-22)27-16-23(28)19(3)14-25(27)30-24/h4-16H,1-3H3,(H2,28,29)/p+1
Topological polar surface area: 54.8
XLogP: 6.4
The molecule is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 18-hydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an octadecanoate. It is a conjugate base of a 18-hydroxyoctadecanoic acid.
IUPAC name: 18-hydroxyoctadecanoate
SMILES: O=C([O-])CCCCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)/p-1
Topological polar surface area: 60.4
XLogP: 7.3
The molecule is an alkenyl alcohol that is 1-undecene in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is a fatty alcohol, an alkenyl alcohol and a primary alcohol. It derives from a hydride of a 1-undecene.
IUPAC name: undec-10-en-1-ol
SMILES: C=CCCCCCCCCCO
SELFIES: [C][=C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,12H,1,3-11H2
Topological polar surface area: 20.2
XLogP: 4.8
The molecule is an organosulfonate oxoanion obtained by deprotonation of both sulfonyl groups of bromosulfophthalein. It has a role as a dye. It is a conjugate base of a bromosulfophthalein.
IUPAC name: 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate
SMILES: O=C1OC(c2ccc([O-])c(S(=O)(=O)O)c2)(c2ccc([O-])c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21
SELFIES: [O][=C][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Ring2][Ring2][Ring1]
InChI: InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2
Topological polar surface area: 198.0
XLogP: 5.0