introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a ellagitannin isolated from the stem bark of Macaranga barteri and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is an ellagitannin and a gallate ester.
IUPAC name: [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate
SMILES: O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]3[C@H]1OC(=O)c1cc(O)c(O)c4c1[C@@H]1[C@@]5(C[C@]6(O)OC[C@@H](O)[C@@H]6O[C@@H]5C(O)(O)C(O)(O)[C@]1(O)O4)C(=O)O[C@@H]32)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][#Branch2][=Branch1][O][C@@H1][O][C@@H1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][Branch1][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=Branch1][C][=O][O][C@@H1][C@H1][Ring2][Ring1][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C@@H1][C@@][Branch2][Ring2][N][C][C@][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Ring1][O][C][Branch1][C][O][Branch1][C][O][C][Branch1][C][O][Branch1][C][O][C@][Ring2][Ring1][Ring1][Branch1][C][O][O][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][=Branch1][Ring2][Branch1][S][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C46H38O32/c47-13-1-9(2-14(48)23(13)53)35(59)77-39-32-31-29(19(72-39)7-70-36(60)10-3-15(49)24(54)27(57)20(10)21-11(37(61)73-31)4-16(50)25(55)28(21)58)75-41(63)42-8-43(64)34(18(52)6-71-43)76-40(42)44(65,66)46(68,69)45(67)33(42)22-12(38(62)74-32)5-17(51)26(56)30(22)78-45/h1-5,18-19,29,31-34,39-40,47-58,64-69H,6-8H2/t18-,19-,29-,31+,32-,33-,34+,39+,40+,42-,43+,45-/m1/s1
Topological polar surface area: 533.0
XLogP: -3.8
The molecule is a organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has a role as a plant metabolite, a histological dye, an antineoplastic agent, a biological pigment, an anti-inflammatory agent, an apoptosis inducer, an antioxidant, an antibacterial agent, a NF-kappaB inhibitor and a hepatoprotective agent. It is an organic heterotetracyclic compound, a member of catechols and a tertiary alcohol.
IUPAC name: (6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol
SMILES: Oc1ccc2c(c1)OC[C@]1(O)Cc3cc(O)c(O)cc3[C@H]21
SELFIES: [O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C@][Branch1][C][O][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C@H1][Ring1][P][Ring1][N]
InChI: InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1
Topological polar surface area: 90.2
XLogP: 1.5
The molecule is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as lauroyl (dodecanoyl). It is a 2,3-diacyl-sn-glycerol and a didodecanoylglycerol.
IUPAC name: [(2R)-2-dodecanoyloxy-3-hydroxypropyl] dodecanoate
SMILES: CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25,28H,3-24H2,1-2H3/t25-/m1/s1
Topological polar surface area: 72.8
XLogP: 9.7
The molecule is an oxygen hydride. It has a role as a mouse metabolite. It is a conjugate base of a water.
IUPAC name: hydroxide
SMILES: [OH-]
SELFIES: [OH1-1]
InChI: InChI=1S/H2O/h1H2/p-1
Topological polar surface area: 1.0
XLogP: -0.6
The molecule is a flavanone glycoside that is liquiritigenin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has a role as a plant metabolite, an anticoronaviral agent and an anti-inflammatory agent. It is a flavanone glycoside, a beta-D-glucoside, a monosaccharide derivative and a monohydroxyflavanone. It derives from a liquiritigenin.
IUPAC name: (2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
SMILES: O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21
SELFIES: [O][=C][C][C@@H1][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][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=N]
InChI: InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1
Topological polar surface area: 146.0
XLogP: 0.4
The molecule is conjugate base of N-arachidonoylglycine. It has a role as a human metabolite. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-arachidonoylglycine.
IUPAC name: 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]acetate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC([O-])=NCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/p-1/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 69.2
XLogP: 6.3
The molecule is a phenolate anion that is the conjugate base of 3,6-dichlorocatechol, obtained by deprotonation of one of the twophenolic hydroxy groups. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,6-dichlorocatechol.
IUPAC name: 3,6-dichloro-2-hydroxyphenolate
SMILES: [O-]c1c(Cl)ccc(Cl)c1O
SELFIES: [O-1][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O]
InChI: InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H/p-1
Topological polar surface area: 43.3
XLogP: 3.4
The molecule is a member of the class of pyridoquinolines that is benzo[h][1,6]naphthyridin-2-one carrying additional 3-(trifluoromethyl)phenyl and 6-aminopyridin-3-yl substituents at positions 1 and 9 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is an organofluorine compound, a pyridoquinoline, an aminopyridine and a primary amino compound.
IUPAC name: 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILES: N=c1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)c[nH]1
SELFIES: [N][=C][C][=C][C][Branch2][Ring2][#C][C][=C][C][=C][N][=C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Ring1][P][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2][=C][NH1][Ring2][Ring1][#C]
InChI: InChI=1S/C24H15F3N4O/c25-24(26,27)17-2-1-3-18(11-17)31-22(32)9-6-16-13-29-20-7-4-14(10-19(20)23(16)31)15-5-8-21(28)30-12-15/h1-13H,(H2,28,30)
Topological polar surface area: 72.1
XLogP: 4.4
The molecule is an octatriacontapentaenoate that is the conjugate base of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid.
IUPAC name: (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=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][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C38H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38(39)40/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-37H2,1H3,(H,39,40)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 40.1
XLogP: 16.0
The molecule is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a plant metabolite, a human xenobiotic metabolite, a bacterial metabolite and a marine metabolite. It is a heteroarenecarbaldehyde, an indole alkaloid and a member of indoles.
IUPAC name: 1H-indole-3-carbaldehyde
SMILES: O=Cc1c[nH]c2ccccc12
SELFIES: [O][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
Topological polar surface area: 32.9
XLogP: 1.7
The molecule is a member of the class of 4'-methoxyisoflavones that is 4'-methoxyisoflavone that is also substituted by methoxy groups at positions 5, 6, 7. It is a member of 4'-methoxyisoflavones and a member of 7-methoxyisoflavones. It derives from an isoflavone.
IUPAC name: 5,6,7-trimethoxy-3-(4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2coc3cc(OC)c(OC)c(OC)c3c2=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)13-10-25-14-9-15(22-2)18(23-3)19(24-4)16(14)17(13)20/h5-10H,1-4H3
Topological polar surface area: 63.2
XLogP: 3.1
The molecule is a member of the class of 1-benzofurans which consists of 1-benzofuran substituted by a hydroxy group at position 6, a methoxy group at position 4, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite, an antibacterial agent, an EC 1.4.3.4 (monoamine oxidase) inhibitor and an apoptosis inducer. It is a member of 1-benzofurans, a member of resorcinols and an aromatic ether. It derives from a hydride of a 1-benzofuran.
IUPAC name: 4-[6-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol
SMILES: COc1c(CC=C(C)C)c(O)cc2oc(-c3ccc(O)cc3O)cc12
SELFIES: [C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][C][O][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=C][C][Ring2][Ring1][#Branch1][=Ring1][=N]
InChI: InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3
Topological polar surface area: 83.1
XLogP: 4.8
The molecule is a 5-alkylresorcinol in which the alkyl group is specified as propyl. It has a role as a semiochemical, a fungal metabolite, a lichen metabolite and an animal metabolite.
IUPAC name: 5-propylbenzene-1,3-diol
SMILES: CCCc1cc(O)cc(O)c1
SELFIES: [C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C9H12O2/c1-2-3-7-4-8(10)6-9(11)5-7/h4-6,10-11H,2-3H2,1H3
Topological polar surface area: 40.5
XLogP: 2.6
The molecule is a cytotoxic anthracycline antibiotic that is produced by Streptomyces peucetius var. carminatus (a biochemical mutant of Streptomyces peucetius var. caesius), and is active against P-388 murine leukemia. It has a role as an antineoplastic agent and a bacterial metabolite. It is an anthracycline antibiotic, an aminoglycoside antibiotic, a member of p-quinones, a member of tetracenequinones and a tertiary alcohol. It is a conjugate base of a 13-deoxycarminomycin(1+). It derives from a hydride of a tetracene.
IUPAC name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES: CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
SELFIES: [C][C][C@][Branch1][C][O][C][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][O][=O]
InChI: InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/t10-,13-,15-,16-,21+,26-/m0/s1
Topological polar surface area: 180.0
XLogP: 2.7
The molecule is an N-hydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position. It derives from a pentahomomethionine. It is a conjugate acid of a N-hydroxypentahomomethioninate.
IUPAC name: 2-(hydroxyamino)-9-methylsulfanylnonanoic acid
SMILES: CSCCCCCCCC(NO)C(=O)O
SELFIES: [C][S][C][C][C][C][C][C][C][C][Branch1][Ring1][N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)
Topological polar surface area: 94.9
XLogP: -0.2
The molecule is a polypeptide comprising N-decanoyltryptophan, asparagine, aspartic acid, threonine, glycine, ornithine, aspartic acid, D-alanine, aspartic acid, glycine, D-serine, threo-3-methylglutamic acid and 3-anthraniloylalanine (also known as kynurinine) coupled in sequence and lactonised by condensation of the carboxylic acid group of the 3-anthraniloylalanine with the alcohol group of the threonine residue. It has a role as an antibacterial drug, a bacterial metabolite and a member of calcium-dependent antibiotics. It is a lipopeptide, a macrolide, a heterodetic cyclic peptide, a macrocycle and a lipopeptide antibiotic.
IUPAC name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
SMILES: CCCCCCCCCC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H]1C(O)=NCC(O)=N[C@@H](CCCN)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@H](C)C(O)=N[C@@H](CC(=O)O)C(O)=NCC(O)=N[C@H](CO)C(O)=N[C@@H]([C@H](C)CC(=O)O)C(O)=N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
SELFIES: [C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#C][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][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch1][C][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][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@@H1][Ring2][=Branch1][Branch2][C]
InChI: InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1
Topological polar surface area: 702.0
XLogP: -5.1
The molecule is the D-enantiomer of xylulose 5-phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-xylulose. It is a conjugate acid of a D-xylulose 5-phosphate(2-). It is an enantiomer of a L-xylulose 5-phosphate.
IUPAC name: [(2R,3S)-2,3,5-trihydroxy-4-oxopentyl] dihydrogen phosphate
SMILES: O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1
Topological polar surface area: 145.0
XLogP: -3.7
The molecule is a tricarboxylic acid that is pimelic acid carrying an additional carboxy substituent at position 3 as well as a hydroxy substituent at position 2 (the 2R,3S-diastereomer). It is a tricarboxylic acid and a secondary alcohol. It is a conjugate acid of a (-)-threo-isodihomocitrate(3-).
IUPAC name: (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid
SMILES: O=C(O)CCC[C@H](C(=O)O)[C@@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/t4-,6+/m0/s1
Topological polar surface area: 132.0
XLogP: -1.1
The molecule is a monoalkyl phosphate in which the alkyl group is specified as 6-aminohexyl. It is a monoalkyl phosphate and a primary amino compound.
IUPAC name: 6-aminohexyl dihydrogen phosphate
SMILES: NCCCCCCOP(=O)(O)O
SELFIES: [N][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H16NO4P/c7-5-3-1-2-4-6-11-12(8,9)10/h1-7H2,(H2,8,9,10)
Topological polar surface area: 92.8
XLogP: -3.3
The molecule is a chloroalkane that is propane in which a hydrogen from each of the terminal methyl groups has been replaced by a chlorine. It has a role as an environmental contaminant and a nematicide. It is a chloroalkane and a chlorohydrocarbon.
IUPAC name: 1,3-dichloropropane
SMILES: ClCCCCl
SELFIES: [Cl][C][C][C][Cl]
InChI: InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2
Topological polar surface area: 0.0
XLogP: 2.0
The molecule is an organic cation that is the conjugate acid of deacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of a deacetylipecoside.
IUPAC name: methyl (2S,3R,4S)-4-[[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILES: C=C[C@H]1[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]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc21
SELFIES: [C][=C][C@H1][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@H1][NH2+1][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][N]
InChI: InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1
Topological polar surface area: 192.0
XLogP: -0.3
The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of procyanidin B4. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B4.
IUPAC name: [(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)c([C@@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@H]3O)c2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][=Branch1][#C][O][C@@H1][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch2][Ring2][#Branch1][C@@H1][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][Ring2][Ring1][Ring2][O][=C][Ring2][Ring1][=N][O][C@@H1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31+,33+,34-,35-/m1/s1
Topological polar surface area: 288.0
XLogP: 3.5
The molecule is conjugate base of CDP-N-methylethanolamine having a dianionic diphosphate group and a protonated secondary amino group. It is a conjugate base of a CDP-N-methylethanolamine.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(methylazaniumyl)ethyl phosphate
SMILES: CNCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2[O-])[C@H](O)[C@@H]1O
SELFIES: [C][N][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][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O-1][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/p-1/t7-,9-,10-,11-/m1/s1
Topological polar surface area: 233.0
XLogP: -4.6
The molecule is a tripeptide consisting of AcTyrGlyGly with a (4-trimethylammoniophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.
IUPAC name: [4-[[5-[(2S)-2-acetamido-3-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-oxopropyl]-2-hydroxyphenyl]diazenyl]phenyl]-trimethylazanium
SMILES: CC(O)=N[C@@H](Cc1ccc(O)c(N=Nc2ccc([N+](C)(C)C)cc2)c1)C(O)=NCC(O)=NCC(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C24H30N6O6/c1-15(31)27-20(24(36)26-13-22(33)25-14-23(34)35)12-16-5-10-21(32)19(11-16)29-28-17-6-8-18(9-7-17)30(2,3)4/h5-11,20H,12-14H2,1-4H3,(H4-,25,26,27,28,31,32,33,34,35,36)/p+1/t20-/m0/s1
Topological polar surface area: 170.0
XLogP: 1.2
The molecule is a 1,3-oxazolone derivative having a nitrophenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It has a role as a hapten. It is a gamma-lactone and a member of 1,3-oxazoles.
IUPAC name: (4E)-4-(ethoxymethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILES: CCO/C=C1/N=C(c2ccc([N+](=O)[O-])cc2)OC1=O
SELFIES: [C][C][O][/C][=C][/N][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][Ring1][=C][=O]
InChI: InChI=1S/C12H10N2O5/c1-2-18-7-10-12(15)19-11(13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3/b10-7+
Topological polar surface area: 93.7
XLogP: 1.9
The molecule is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzothiazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of benzothiazoles, a cyanine dye and a benzothiazolium ion.
IUPAC name: (2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
SMILES: CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21
SELFIES: [C][C][N][C][=Branch2][Ring1][Ring1][=C][C][=C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][=Branch2][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
Topological polar surface area: 60.7
XLogP: 6.3