anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C([C@@H](C(=O)[O-])[NH3+])NC(=O)/C=C/C(=O)N is an L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the alpha-amino group of N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid; major species at pH 7.3. It is a tautomer of a N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid.
The molecule [Ba++].CC([O-])=O.CC([O-])=O [Ba++].CC([O-])=O.CC([O-])=O is an acetate salt in which the cationic component is barium(2+). It has the role of catalyst . It has the role of mordant . It is also related to or classified as organic barium salt , acetate salt .
The molecule [H+].CN1C(=C(C2=C1N=CC=C2)/C=C/C(=O)N3CCC4=CC(=C(C=C4C3)OC)OC)C5=CC=CC=C5 is an ammonium ion resulting from the addition of a proton to the free base of SIS3. It is a conjugate acid of a SIS3 free base.
The molecule C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC=CC=N4)CO)C5=CC=CC=C5 C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC=CC=N4)CO)C5=CC=CC=C5 is 2-cyclopropyl-1-[(2S,3S)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule Nc1ncnc2N(N[C@H](I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Nc1ncnc2N(N[C@H](I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O is 5-iodo-5,6-dihydro-6-azatubercidin. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as organoiodine compound  . It is also related to or classified as pyrazolopyrimidine .
The molecule CC[C@H](C)C[C@H](C)C(=O)C1=C(C(=CNC1=O)C2=CC=C(C=C2)O)O is 2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a p-hydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp. It has a role as a fungal metabolite. It is a pyridone and a polyketide.
The molecule [Ba++].[O-][N+]([O-])=O.[O-][N+]([O-])=O [Ba++].[O-][N+]([O-])=O.[O-][N+]([O-])=O is an inorganic nitrate salt of barium. It is also related to or classified as inorganic barium salt , inorganic nitrate salt .
The molecule CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4 CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4 is (2R,3R)-2-(hydroxymethyl)-3-phenyl-N-propyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C is a phytosterol consisting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3beta-hydroxy group. It has a role as a fungal metabolite and a Saccharomyces cerevisiae metabolite. It is a 3beta-sterol, an ergostanoid and a member of phytosterols.
The molecule COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4F COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4F is (6S,7S,8S)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C(C[NH3+])C(=O)N is conjugate acid of beta-alaninamide arising from protonation of the beta-amino group. It is a conjugate acid of a beta-alaninamide.
The molecule CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(F)(F)F CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(F)(F)F is N-[4-(morpholin-4-ylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]-L-prolinamide. It is also related to or classified as organofluorine compound  . It is also related to or classified as morpholines , N-acylpyrrolidine , pyrrolidinecarboxamide , L-proline derivative .
The molecule CC1=C(C(CCC1=O)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C is a retinoid that consists of 9-cis-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a human xenobiotic metabolite. It is a retinoid and an enone. It derives from a 9-cis-retinoic acid. It is a conjugate acid of a 9-cis-4-oxoretinoate.
The molecule C1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O is a glycosyloxyflavone that is apigenin with a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl moiety attached at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a disaccharide derivative, a glycosyloxyflavone and a dihydroxyflavone. It derives from an apigenin.
The molecule CC(CCCC(C)CCCC(C)CO)CCCC(C)CC(=O)[O-] is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxyphytanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a methyl-branched fatty acid anion, a branched-chain saturated fatty acid anion and a long-chain fatty acid anion. It derives from a phytanate. It is a conjugate base of an omega-hydroxyphytanic acid.
The molecule CCCCCCCCCCCCC(=O)CC(=O)CCCCC is a beta-diketone that is icosane in which the methylene hydrogens at positions 6 and 8 have been replaced by oxo groups. It has a role as a mouse metabolite and a rat metabolite. It derives from a hydride of an icosane.
The molecule CCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)COC)CO)C3=CC=C(C=C3)C4=CCCC4 CCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)COC)CO)C3=CC=C(C=C3)C4=CCCC4 is 1-[(2S,3S)-3-[4-(1-cyclopentenyl)phenyl]-2-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O is A glycosylfucose consisting of a beta-D-glucopyranose residue and a beta-L-fucopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is beta-L-fucose . It is also related to or classified as glycosylfucose .
The molecule CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(=O)[O-] is conjugate base of 2-oxophytanic acid. It is a 2-oxo monocarboxylic acid anion and a long-chain fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a 2-oxophytanic acid.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O is an artificial glycosphingolipid composed of the ceramide mimetic C182L (CHEBI:190504) bound to a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-D-GlcNAc oligosaccharide via a beta-linkage. It has the role of epitope . Its functional parent is N-(1-hydroxyoctadecan-2-yl)tetracosanamide . Its functional parent is alpha-L-Fucp-(1->6)-[beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-beta-D-GlcNAc . It is also related to or classified as artificial glycosphingolipid .
The molecule CCCNC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3 CCCNC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3 is 1-[[(2R,3S,4S)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-1-methyl-3-propylurea. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1C(=CC=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N is an NADP obtained by formal reduction of the 1,2-position in the pyridine ring of beta-NADP. It is a NADP and a NAD(P)H. It is a conjugate acid of a 2-hydro-beta-NADP(4-).
The molecule [CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1C=CC=C1.[Fe] is a bis(eta(5)-cyclopentadienyl)metal(II) having Fe(II) as the metal(II) species. The parent of the class of ferrocenes. It has a role as a fuel additive. It is a member of ferrocenes and a bis(eta(5)-cyclopentadienyl)metal(II).
The molecule C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C is LSM-42160. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O is a steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 17-epiestriol. It is a conjugate acid of a 17-epiestriol 16-O-(beta-D-glucuronide)(1-).
The molecule [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)OC(=O)CCC(O)=O [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)OC(=O)CCC(O)=O is A steroid ester that is the O-succinoyl derivative of 11alpha-hydroxyprogesterone. Its functional parent is succinic acid . Its functional parent is 11alpha-hydroxyprogesterone .    It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as hemisuccinate , 20-oxo steroid , steroid ester , dicarboxylic acid monoester .
The molecule CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C is an O-acyl-D-carnitine in which the acyl group specified is acetyl. It is an O-acetylcarnitine and an O-acyl-D-carnitine. It is an enantiomer of an O-acetyl-L-carnitine.
The molecule [Ba++].[O-]C([O-])=O [Ba++].[O-]C([O-])=O is an inorganic carbonate salt of barium. It is also related to or classified as inorganic barium salt , carbonate salt .
The molecule C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl is a member of the class of triazenes that is dichlorotriazene in which the hydrogen is replaced by an o-chloroanilino group. A fungicide formerly used to control leaf spots and downy mildew, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a member of triazines, an organochlorine pesticide, a secondary amino compound and a member of monochlorobenzenes.
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O is a lysophosphatidylinositol 18:0(1-) that is a 1-acyl-sn-glycero-3-phospho-D-myo-inositol which has octadecanoyl as the acyl group and a free hydroxy group at position 2 of the glycerol moiety. It is a lysophosphatidylinositol 18:0(1-) and a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol.
The molecule [H][C@@]1(C[C@@]2([H])[C@@H](O)[C@]3([H])C(=C)[C@H](CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O [H][C@@]1(C[C@@]2([H])[C@@H](O)[C@]3([H])C(=C)[C@H](CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O is A taxane diterpenoid that is taxusin substituted by a hydroxy group at position 2alpha. It has the role of plant metabolite . Its functional parent is taxusin . It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as carbotricyclic compound , taxane diterpenoid .
The molecule OC[C@H]1OC(OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1OC(OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O is A glycosyl glycoside D-xylopyraonse and D-glucopyranose joined by a (1<->1) glycosidic linkage. Its functional parent is D-glucopyranose . Its functional parent is D-xylopyranose . It is also related to or classified as glycosyl glycoside .
The molecule COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by a gentiobiosyl moiety. It has a role as a metabolite. It is a monomethoxyflavone, a dihydroxyflavone, a disaccharide derivative, a gentiobioside and a glycosyloxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.
The molecule COCC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4 COCC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4 is N-[[(2R,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C([C@H]1NCCC1)(=O)NCC(O)=O C([C@H]1NCCC1)(=O)NCC(O)=O is A dipeptide consisting of glycine having an L-prolyl group attached to its alpha-amino nitrogen. It is also related to or classified as dipeptide  .
The molecule [H][C@@]12C[C@@](C)(CC=C1C)[C@@]1(C)CCC[C@@]21C [H][C@@]12C[C@@](C)(CC=C1C)[C@@]1(C)CCC[C@@]21C is A carbotricyclic compound and sesquiterpene that is 1,2,3,3a,4,5,8,8a-octahydro-4,8-methanoazulene that is substituted by methyl groups at the 3a, 4, 7 and 8a positions (the 3aR,4R,8R,8aS-diastereoisomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotricyclic compound .
The molecule [H][C@@]12CCC(=C)C=C1[C@H](CC[C@H]2C)C(C)C [H][C@@]12CCC(=C)C=C1[C@H](CC[C@H]2C)C(C)C is A carbobicyclic compound that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted at positions 1, 4, and 7 by a propan-2-yl, methyl and methylidene groups, respectively (the 1R,4R,4aS-diastereoisomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as carbobicyclic compound .
The molecule [H][C@@]12CC=C(C)C=C1[C@H](CC[C@H]2C)C(C)C [H][C@@]12CC=C(C)C=C1[C@H](CC[C@H]2C)C(C)C is A carbobicyclic compound that is 1,2,3,4,4a,5-hexahydronaphthalene which is substituted at position 1 by a propan-2-yl group and at positions 4 and 7 by methyl groups (the 1R,4R,4aS-diastereoisomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as carbobicyclic compound .
The molecule OC1CCC(NC1)C(O)=O OC1CCC(NC1)C(O)=O is A  piperidinemonocarboxylic acid that is pipecolic acid with a hydroxy substituent at position 5. It has the role of metabolite . Its functional parent is pipecolic acid . It is also related to or classified as piperidinemonocarboxylic acid .
The molecule [H][C@]12C=C(C)CC[C@@]1(O)[C@@H](C)CC[C@@H]2C(C)C [H][C@]12C=C(C)CC[C@@]1(O)[C@@H](C)CC[C@@H]2C(C)C is A carbobicyclic compound that is cis-decalin substituted by a propan-2-yl group at position 1, methyl groups at position 4 and 7, and a hydroxy group at position 4a, and containing a double bond between positions 7 and 8 (the 1R,4S,4aR,8aS diastereoisomer).   It is also related to or classified as tertiary alcohol  . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid .
The molecule [H][C@]12C=C(C)CC=C1[C@@H](C)CC[C@@H]2C(C)C [H][C@]12C=C(C)CC=C1[C@@H](C)CC[C@@H]2C(C)C is A sesquiterpene that is 1,6-dimethyl-4-(propan-2-yl)naphthalene in which the naphthalene ring has been hydrogenated at the 1, 2, 3, 4, 4a and 7 positions (the 1S,4R,4aS diastereoisomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as carbobicyclic compound .
The molecule CC(C)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C CC(C)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C is A C5-acylcarnitine having isovaleryl as the acyl substituent. It has the role of human metabolite . Its functional parent is isovaleric acid . It is also related to or classified as C5-acylcarnitine  .
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O is A menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of eight isoprenoid units. It has the role of electron donor . It is also related to or classified as menaquinol  .
The molecule C[Te]([O-])(=O)=O C[Te]([O-])(=O)=O is A tellurium oxoanion that is the conjugate base of methanetelluronic acid. It is also related to or classified as tellurium oxoanion .
The molecule COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O is A ubiquinone whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus (common to all ubiquinones) and a side chain of eight isoprenoid units. It has the role of biomarker . It is also related to or classified as ubiquinones  .
The molecule [NH3+]CC(=O)N1CCC[C@H]1C([O-])=O [NH3+]CC(=O)N1CCC[C@H]1C([O-])=O is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Pro. It is also related to or classified as dipeptide zwitterion  .
The molecule COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC is A ubiquinol in which the polyprenyl substituent is octaprenyl. It has the role of antineoplastic agent . It is also related to or classified as ubiquinol  . It is also related to or classified as polyprenylhydroquinone .
The molecule CCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 CCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5Z)-tetradecenoyl-CoA; major species at pH 7.3. Its functional parent is (7Z)-3-oxohexadecenoyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .
The molecule C[C@H]1CCC[C@@]2(C)CCC=CC12 C[C@H]1CCC[C@@]2(C)CCC=CC12 is an ortho-fused bicyclic hydrocarbon with a structure consisting of decalin hydrogenated across C(7)-C(8) and with methyl groups at C(1) and C(4a) which both have S configuration. It is also related to or classified as octahydronaphthalenes , ortho-fused bicyclic hydrocarbon .
The molecule CCCCCCCC(C)O CCCCCCCC(C)O is A secondary alcohol that is nonane substituted by a hydroxy group at position 2. It has the role of pheromone . It has the role of volatile oil component . It has the role of flavouring agent . It has the role of plant metabolite . It has the role of bacterial metabolite . It has the role of rat metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as nonanol .
The molecule CC(C)=CCC[C@@]1(C)[C@H]2CC=C(C)[C@@H]1C2 CC(C)=CCC[C@@]1(C)[C@H]2CC=C(C)[C@@H]1C2 is A cis-alpha-bergamotene that has (S,S,S)-configuration. It has the role of plant metabolite . It is also related to or classified as cis-alpha-bergamotene  .
The molecule CC(CCC)O CC(CCC)O is A secondary alcohol that is pentane substituted by a hydroxy group at position 2. It has the role of fragrance . It has the role of polar solvent . It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentanol .
The molecule OC(=O)CCCC\C=C/CCCCCC[C@@H]1CCC=C1 OC(=O)CCCC\C=C/CCCCCC[C@@H]1CCC=C1 is A 13-cyclopent-2-en-1-yltridec-6-enoic acid having R-configuration and a cis-double bond at position 6. It is also related to or classified as 13-cyclopent-2-en-1-yltridec-6-enoic acid  .
The molecule COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O is A methoxyisoflavone that is  isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 5, 7 and 4' respectively. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is isoflavone .  It is also related to or classified as 7-hydroxyisoflavones  . It is also related to or classified as methoxyisoflavone .
The molecule OC(=O)CCCCCCCCCC[C@@H]1CCC=C1 OC(=O)CCCCCCCCCC[C@@H]1CCC=C1 is an optically active form of hydnocarpic acid having (R)-configuration. It is also related to or classified as hydnocarpic acid  .
The molecule O.[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2 O.[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2 is A hydrate that is the monohydrate form of anhydrous saxagliptin. Used for the treatment of Type II diabetes. It has the role of hypoglycemic agent . It has the role of EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor . It is also related to or classified as hydrate .
The molecule COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc2oc(cc(=O)c2c1O)-c1ccccc1 COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc2oc(cc(=O)c2c1O)-c1ccccc1 is the monocarboxylic acid anion that is the conjugate base of oroxylin A 7-O-beta-D-glucuronide. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino trisaccharide .
The molecule [H]C(CCCCCCC1CCC=C1)=C([H])CCCCC(O)=O [H]C(CCCCCCC1CCC=C1)=C([H])CCCCC(O)=O is A cyclopentenyl fatty acid composed of 6-tridecenoic acid having a 2-cyclopentenyl ring at position 13. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as cyclopentenyl fatty acid , polyunsaturated fatty acid .
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O is A linear amino trisaccharide comprising N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->3) and (1->4). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .
The molecule OC(=O)CCCCCCCCCCC1CCC=C1 OC(=O)CCCCCCCCCCC1CCC=C1 is A cyclopentenyl fatty acid consisting of undecanoic acid having a cyclopent-2-enyl group at the 11-position. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as cyclopentenyl fatty acid , monounsaturated fatty acid .
The molecule O[C@@H]1O[C@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O O[C@@H]1O[C@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O is A glycosylgalactose consisting of beta-D-galactose substituted on O-6 with a beta-D-glucopyranuronosyl (beta-D-glucopyranosyluronic acid) group. It has the role of epitope . It is also related to or classified as glycosylgalactose .
The molecule COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc2oc(cc(=O)c2c1O)-c1ccccc1 COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc2oc(cc(=O)c2c1O)-c1ccccc1 is the glycosyloxyflavone which is the 7-O-glucuronide of oroxylin A. It has the role of plant metabolite . Its functional parent is oroxylin A . It is a conjugate acid of oroxylin A 7-O-beta-D-glucuronate .  It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as beta-D-glucosiduronic acid , monohydroxyflavone , monosaccharide derivative .