mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CO[C@@H]1CO[C@H]([C@@H]([C@H]1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6</smiles> is a member of the class of cleistanthins that is the 4-O-3,4-di-O-methyl-beta-D-xylopyranoside of 1,3-dihydronaphtho[2,3-c]furan-4-ol which is substituted by an oxo group at position 1, methoxy groups at positions 6 and 7, and a 1,3-benzodioxol-5-yl group at position 9. It is one of the toxic principles in Cleistanthus collinus. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a diuretic. It is a xylose derivative and a member of cleistanthins.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)/C=C/C=3C=C(OC)C=C(O)C3)CO</smiles> is Pinostilbenoside. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C(CCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCO</smiles> is an omega-hydroxy fatty acid that is octacosanoic acid substituted by a hydroxy group at position 28. It derives from an octacosanoic acid.
The molecule <smiles>NNC(O)=O</smiles> is carbazic acid. It is also related to or classified as monocarboxylic acid, one-carbon compound.
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)O)O)CO)OS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)CO)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)CO</smiles> is Piceatannol 4'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltohexaose hexasaccharide consisting of five alpha-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as maltohexaose hexasaccharide.
The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C[C@H](C1)O)[H])(CC[C@@]4([C@@H](CCC=C5CC5)C)[H])[H])C)C</smiles> is A cholestanoid that zymosterol in which the two methyl groups at positions 26 and 27 have been replaced by a  cyclopropane ring. It has the role of Brassica napus metabolite. It has the role of sterol methyltransferase inhibitor. Its functional parent is zymosterol. It is also related to or classified as 3beta-sterol . It is also related to or classified as cholestanoid, cyclopropanes.
The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisone in which a double bond is introduced at position 6. It is a metabolite of prednisone found in human urine. It has the role of human urinary metabolite. Its functional parent is prednisone. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .     It is also related to or classified as 11-oxo steroid . It is also related to or classified as C21-steroid . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>CC1=C(C(=C(C(=C1C(=O)O)O)C)[O-])C</smiles> is a dihydroxybenzoate that is the conjugate base of 3,5-dimethylorsellinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3,5-dimethylorsellinic acid.
The molecule <smiles>O=C1OC(CC(=O)OC(CC(=O)OC(CC(=O)OC(CC=2C(C(OC(CC=3C1=C(O)C=C(O)C3)C)=O)=C(O)C=C(O)C2)C)C)C)C</smiles> is Obuticin. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#7. Its functional parent is oscr#7. It is a conjugate acid of oscr#7-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>[H]C(=O)Cc1ccc(O)cc1</smiles> is (4-hydroxyphenyl)acetaldehyde. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite.  It is also related to or classified as alpha-CH2-containing aldehyde . It is also related to or classified as phenylacetaldehydes.
The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=O)O)O)CCO</smiles> is a DiHETE that is 12-HETE carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a dihydroxyicosatetraenoic acid and an omega-hydroxy fatty acid. It derives from a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a 12,20-DiHETE(1-).
The molecule <smiles>Oc1ccc2CCCCc2c1</smiles> is A member of the class tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a hydroxy group. It is also related to or classified as tetralins.
The molecule <smiles>[H]C(=O)C(C)=C(O)C([H])=C(O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltotetraose tetrasaccharide consisting of three alpha-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as maltotetraose tetrasaccharide.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@H](C)CO</smiles> is 3-fluoro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (5S,6S,9R)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)OC)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonic acid monomethyl ester. It is an acyl-CoA and a methyl ester. It derives from a malonic acid. It is a conjugate acid of a malonyl-CoA methyl ester(4-).
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside.
The molecule <smiles>O=C(O[C@@H](C[C@@H](O)CC(=O)O)CCCCC)C[C@H](OC(=O)C)C[C@H](OC(=O)C[C@H](O)C[C@H](OC(=O)C[C@H](O)C[C@H](O)CCCCC)CCCCC)CCCCC</smiles> is Halymecin A. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCC\C=C\C(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#7. The conjugate base of oscr#7 and the major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>CC(CCC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)O</smiles> is a leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 19. It has a role as a mouse metabolite and a rat metabolite. It is a leukotriene, a long-chain fatty acid, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 19-hydroxyleukotriene B4(1-).
The molecule <smiles>CCCCCCCCCc1ccc(O)cc1</smiles> is A member of the class of phenols that is phenol which is para-substituted with a nonyl group. It has the role of environmental contaminant. It is also related to or classified as phenols .
The molecule <smiles>S1C2=C(C(=C3[C@H](CCC(C3=C2)=O)C)C)C(=C1)CO</smiles> is Leptosphin A. It is also related to or classified as organic heterotricyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=C(C(O)=C2)C(O)=O)/C=C/C3=CC=CC=C3)CO</smiles> is Gaylussacin. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C1[C@H](C([C@@H](CC1(C(=O)[O-])O)O)O)O</smiles> is a quinate that is the conjugate base of (-)-quinic acid. It has a role as a plant metabolite. It is a conjugate base of a (-)-quinic acid.
The molecule <smiles>O.O.O.[Na+].[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1</smiles> is the sesquihydrate of the sodium salt of bromfenac. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It is also related to or classified as hydrate.
The molecule <smiles>O(C(C)(C)C)C(=O)N(CCCN)C</smiles> is N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCC\C=C/C=C/[C@H](O)CCCCCCCC(O)=O</smiles> is A 9-HODE in which the 9-hydroxy group has R-stereochemistry. It is a conjugate acid of 9(R)-HODE(1-). It is also related to or classified as 9-HODE .
The molecule <smiles>[C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> is D-cellohexaono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone. It is also related to or classified as hexasaccharide.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(C[C@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H](C[C@@H](C(C)C)C)OS(O)(=O)=O)C)[H])[H])C)[H])C</smiles> is A brassinosteroid that is 24-epi-cathasterone on which the hydroxy hydrogen at position 22 has been replaced by a sulfo group. It has the role of Brassica napus metabolite.   It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as steroid sulfate, brassinosteroid, 6-oxo steroid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCC</smiles> is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine; major species at pH 7.3. It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoserine.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CNC</smiles> is (3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCC/C=C/C=O</smiles> is a trans-2,3-unsaturated fatty aldehyde that is (E)-dodec-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde. It has a role as an anthelminthic drug, a plant metabolite and an antibacterial agent. It is a trans-2,3-unsaturated fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a trans-2-dodecene.
The molecule <smiles>O=C(OCCC1=CC=C(O)C=C1)CCC(=O)OC</smiles> is 4-Hydroxyphenethyl methyl succinate. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCC\C=C\C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#3-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC(O)=O)OO</smiles> is an icosatetraenoic acid in which the double bonds are located at the 6-7, 8-9, 11-12, and 14-15 positions and have E, Z, Z, and Z geometry, respectively, and in which the pro-S hydrogen is substituted by a hydroperoxy group. It has the role of mouse metabolite. Its functional parent is icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of 5(S)-HPETE(1-). It is also related to or classified as 5-HPETE .
The molecule <smiles>CC(=O)N[C@@H](CO)[C@H]([C@H]([C@@H](CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is a glycosyl alditol derivative consisting of beta-D-galactopyranose and N-acetyl-D-galactosaminitol joined in sequence by a (1->3) glycosidic bond. It is a glycosyl alditol derivative and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-D-galactosaminitol.
The molecule <smiles>[C@@]123C=4C=C(C=CC4C[C@H]([C@@]1([H])CCCC2)N(CC3)C)C.P(=O)(O)(O)O</smiles> is dimemorfan phosphate. It is also related to or classified as isoquinoline alkaloid, alkaloid phosphate, organoammonium phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidylcholine 36:0 in which the acyl groups specified at positions 1 and 2 are docosanoyl and tetradecanoyl respectively. It is a phosphatidylcholine 36:0 and a tetradecanoate ester. It derives from a docosanoic acid.
The molecule <smiles>Oc1ccc2OC(CC(=O)c2c1)c1ccccc1</smiles> is A monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 6. It has the role of fungal xenobiotic metabolite. It is also related to or classified as monohydroxyflavanone.
The molecule <smiles>O1C2=C3C(CCC3=C(C1=O)C)(C4=C(C2=O)C(O)=C(C(O)=C4O)C(COC(=O)C)C)C</smiles> is Edulone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C=C\C(CCCCC)OO)O[C@@H](COP(OCC[NH3+])(=O)[O-])COC(=O)CCCCCCCCCCCCCCCCC</smiles> is 1-stearoyl-2-(15-hydroperoxyarachidonoyl)-sn-glycero-3-phosphoethanolamine zwitterion. Its functional parent is 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2O)CC)C)OCCOC)S(C)(=O)=O</smiles> is A benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and a hydroxy group at positions 1, 4 and 5, respectively. It is the active metabolite of the proherbicide, tolpyralate. It has the role of herbicide. It has the role of metabolite.  It is also related to or classified as aromatic alcohol .  It is also related to or classified as sulfone . It is also related to or classified as benzoylpyrazole . It is also related to or classified as toluenes, aromatic ether, pyrazole pesticide, aromatic ketone.
The molecule <smiles>[C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> is D-cellopentaono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone. It is also related to or classified as pentasaccharide.
The molecule <smiles>C(CCCCCCC[C@H]([C@H](CCCCCCCC)O)O)(=O)O</smiles> is A dihydroxy monocarboxylic acid that is octadecanoic acid in which the two hydroxy groups are located at positions 9R and 10S. It has the role of Brassica napus metabolite. Its functional parent is octadecanoic acid. It is also related to or classified as hydroxyoctadecanoic acid, dihydroxy monocarboxylic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3S,9R,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCC/C=C/C=O</smiles> is a hexadecenal containing a double bond at position 2 (the trans-stereoisomer). It is a trans-2,3-unsaturated fatty aldehyde, a n-alk-2-enal and a hexadecenal.
The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(COC4OC(C(O)C(C4)(N)C)C)C=C2C(=O)C=5C1=C(O)C(=CC5)[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O)[C@H](C7)O)C)[C@H](C6)N(C)C)C)=O)C8(OC8C)C</smiles> is Pluraflavin A. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>CC(C(O)=O)C1=CC=C[C@H](O)[C@@H]1O</smiles> is cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol. It is also related to or classified as cyclohexadienediol . It is also related to or classified as organic hydroxy compound.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCC\C=C\C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#3. Its functional parent is oscr#3. It is a conjugate acid of oscr#3-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)O)O)C3=CC(=C(C4=C3C=C(C=C4OC)C)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C8C[C@@H](N[C@H](C8=C(C=C7O)O)C)C)O</smiles> is a dimeric isoquinoline alkaloid isolated from Ancistrocladus abbreviatus and has been shown to exhibit anti-HIV activity. It has a role as a metabolite, an anti-HIV-1 agent and an anti-HIV-2 agent. It is an isoquinoline alkaloid, a polyphenol, a ring assembly, a member of isoquinolines, an aromatic ether, a methoxynaphthalene and a member of naphthols.
The molecule <smiles>OCN[N+]([O-])=O</smiles> is hydroxymethylnitramine. It is also related to or classified as nitramine . It is also related to or classified as one-carbon compound.
The molecule <smiles>[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is (6R)-5,10-methylenetetrahydrofolate(2-). It has the role of cofactor. It has the role of human metabolite. It is also related to or classified as 5,10-methylenetetrahydrofolate(2-) .
The molecule <smiles>CC1(C(C(C2=C(O1)C(=CC(=C2)/C=C/C(=O)C3=C(C=C(C=C3)O)O)O)O)O)C</smiles> is a chromenol that is 2,2-dimethyl-3,4-dihydro-2H-chromene-3,4,8-triol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl moiety at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and a chromenol.
The molecule <smiles>CCCCC\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO</smiles> is an HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (S configuration). It is an intermediate in the metabolic pathway for linoleic acid. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is (10E,12Z)-octadecadienoic acid. It is a conjugate acid of 9(S)-HPODE(1-). It is also related to or classified as HPODE.
The molecule <smiles>Oc1ccc(\C=C\C(=O)c2ccc(O)cc2[O-])cc1</smiles> is A phenolate anion obtained by deprotonation of the hydroxy group located at the position ortho to the carbonyl group of isoliquiritigenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O</smiles> is sodium cholate. It is also related to or classified as cholate salt, organic sodium salt.
The molecule <smiles>O1C(N2C3=C(C(=C2)CCNC(=O)C)C=C(OC)C=C3)C(O)C(O)C(O)C1C(O)=O</smiles> is Melatonin glucuronide. It is also related to or classified as N-glycosyl compound . It is also related to or classified as indoles.
The molecule <smiles>[C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> is D-cellotetraono-1,5-lactone. It is also related to or classified as D-glucono-1,5-lactone . It is also related to or classified as tetrasaccharide .
The molecule <smiles>C(=O)([C@@H](NC(=O)C)C=1C=CC=CC1)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alpha-phenylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acetyl-L-alpha-amino acid anion . It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .