mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(=O)C1=C(O)C=C(O)C=C1O</smiles> is A trihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2, 4 and 6. It has the role of fungal metabolite. It is also related to or classified as monocarboxylic acid, trihydroxybenzoic acid.
The molecule <smiles>C[C@H](C\C=C\C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C</smiles> is A pentacyclic triterpenoid that is 9beta,19-cyclolanost-23-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 25. It has been isolated from the leaves of Combretum quadrangulare. It has the role of plant metabolite. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CC(COC(=O)C(=C)C)O</smiles> is an enoate ester that is the 1-methacryloyl derivative of propane-1,2-diol. It has a role as a polymerisation monomer. It derives from a propane-1,2-diol and a methacrylic acid.
The molecule <smiles>CCC(C)[C@@H](C(=O)NCCCC1=CN=C(N1)N)NC(=O)[C@@H]2[C@H](O2)C(=O)O</smiles> is a member of the class of guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against cathepsin B and L. It has a role as a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and a fungal metabolite. It is an epoxide, a member of guanidines, a monocarboxylic acid, a member of imidazoles and a dicarboxylic acid monoamide.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear heptasaccharide derivative comprising a fucose residue linked alpha(1->2) to a chain of three beta(1->3)-linked galactosyl-(1->4)-N-acetylglucosamine units. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, heptasaccharide derivative.
The molecule <smiles>C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)[C@@]4(C)CO</smiles> is A pentacyclic triterpenoid that is 9beta,19-cyclolanostane substituted by an oxo group at position 3 and hydroxy groups at positions 7, 23R*, 24S*, 25 and 28. It has been isolated from the leaves of Combretum quadrangulare. It has the role of plant metabolite. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as 4alpha-hydroxymethyl steroid .   It is also related to or classified as pentol . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C(C)=O</smiles> is zymosterol intermediate 1c. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is zymosterol. It is also related to or classified as ketone .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino decasaccharide.
The molecule <smiles>C[C@H](C[C@@H](O)[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C</smiles> is A pentacyclic triterpenoid that is 9beta,19-cyclolanostane substituted by an oxo group at position 3 and hydroxy groups at positions 7, 23R*, 24R* and 25. It has been isolated from the leaves of Combretum quadrangulare. It has the role of plant metabolite. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as pentacyclic triterpenoid, tetrol, cyclic terpene ketone.
The molecule <smiles>CC(CCCCCCCCCCCCCC(=O)O)O</smiles> is a hydroxy fatty acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 15. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 15-hydroxypalmitate.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)CN2C</smiles> is an ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. It has the role of metabolite.  It is also related to or classified as acetate ester . It is also related to or classified as ergot alkaloid.
The molecule <smiles>CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c(cc(=O)oc12)[C@H](CC)OC(C)=O</smiles> is Mammea E/BB. It has the role of metabolite. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4([H])C[C@]5([H])[C@H]6CCC[C@@]5(C4NC6)[C@]([H])(C1)[C@]3([H])C2</smiles> is aconitane. It is also related to or classified as diterpene alkaloid, terpene alkaloid fundamental parent.
The molecule <smiles>C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-D-tagatose 6-phosphate; major species at pH 7.3. It is a conjugate base of a keto-D-tagatose 6-phosphate. It is an enantiomer of a keto-L-tagatose 6-phosphate(2-).
The molecule <smiles>[NH3+][C@H](CC([O-])=O)c1ccccc1</smiles> is an optically active form of 3-ammonio-3-phenylpropanoate having (R)-configuration. It is also related to or classified as 3-ammonio-3-phenylpropanoate .
The molecule <smiles>CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c(cc(=O)oc12)-c1ccccc1</smiles> is Mammea A/BB, (-)-. It has the role of metabolite. It is also related to or classified as neoflavonoid.
The molecule <smiles>COC(=O)CNC(=O)C1=CC=CC=C1</smiles> is a glycine derivative that is the methyl ester of hippuric acid. It has a role as a metabolite. It is a glycine derivative and a methyl ester. It derives from a N-benzoylglycine.
The molecule <smiles>CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O</smiles> is a triterpenoid saponin isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a tetracyclic triterpenoid and a methyl ketone.
The molecule <smiles>CCCCCCCCCCCC/C=C/C(=O)O</smiles> is a pentadecenoic acid in which the olefinic double bond is at position 2 and has E configuration. It is a pentadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide comprising 4 fucose, 2 galactose, 4 N-acetyl glucosamine and 3 mannose residues arranged as two alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man brached chains linked (1->3) and (1->6)to a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc trisaccaride chain. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(C)CC(=O)c1c(O)c(CC=C(C)C)c(O)c2c(cc(=O)oc12)-c1ccccc1</smiles> is Mammea A/BA. It has the role of metabolite. It is also related to or classified as neoflavonoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(OC)C=C3)CO</smiles> is (E)-4'-Methylresveratrol 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O</smiles> is a tetradecenoyl-CoA and an 11,12-saturated fatty acyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a trans-2-tetradecenoic acid. It is a conjugate acid of a trans-tetradec-2-enoyl-CoA(4-).
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](O)[C@@H](C)CN2C</smiles> is an ergot alkaloid produced by the fungus Aspergillus fumigatus that consists of ergoline substituted by two methyl groups at the 6 and 8beta positions, and by a hydroxy group at the 9beta position. It has the role of metabolite. It is also related to or classified as ergot alkaloid.
The molecule <smiles>CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O</smiles> is Mammea A/AB, (-)-. It has the role of metabolite. It is also related to or classified as neoflavonoid.
The molecule <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)OC)([C@@H]([C@@]2([C@](CC[C@@H]3OC)(COC)CN4CC)[H])OC)[H]</smiles> is A diterpene alkaloid with formula C33H47NO9, originally isolated from Aconitum carmichaeli. It has the role of plant metabolite. It is also related to or classified as diol .  It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol .    It is also related to or classified as polyether . It is also related to or classified as diterpene alkaloid, bridged compound, benzoate ester, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin, initially identified in Malus sylvestris. It differs from gibberellin A1 in the absence of an OH group at C-7 and the presence of a double bond between C-3 and C-4 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
The molecule <smiles>[Na+].COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC([O-])=O</smiles> is an organic sodium salt that is the sodium salt of mycophenolic acid. An immunosuppressant, it is widely used to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has the role of immunosuppressive agent. It has the role of EC 1.1.1.205 (IMP dehydrogenase) inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)OC)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4C)[H])OC)[H]</smiles> is A diterpene alkaloid with formula C32H45NO10, originally isolated from Aconitum jaluense. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as secondary alcohol .    It is also related to or classified as polyether . It is also related to or classified as diterpene alkaloid, triol, bridged compound, benzoate ester, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>CC(C)CC(=O)c1c(O)c(CC=C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O</smiles> is Mammea A/AA. It has the role of metabolite. It is also related to or classified as neoflavonoid.
The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is zymosteryl palmitoleate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as zymosterol ester .
The molecule <smiles>C/C/1=C\\CCC(=C)[C@@H]2CC([C@H]2CC1)(C)C</smiles> is a beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has R configuration while the remaining stereocentre has S configuration. It is the enantiomer of (-)-beta-caryophyllene, which occurs much more widely than the (+)-form. It has a role as a metabolite. It is an enantiomer of a (-)-beta-caryophyllene.
The molecule <smiles>C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1</smiles> is an antiviral lignan isolated from Larrea tridentata, which consists of a 3,4-dimethyltetrahydrofuran skeleton substituted by a dihydroxybenzyl and hydroxyphenyl groups at position 2 and 5 respectively (the 2R,3S,4R,5R stereoisomer). It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as oxolanes.
The molecule <smiles>CCCc1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12</smiles> is Mammea B/BB, (-)-. It has the role of metabolite. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>CCC/C=C/C=O</smiles> is a 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices. It has a role as a flavouring agent, an antibacterial agent and a plant metabolite.
The molecule <smiles>C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-psicose 6-phosphate; major species at pH 7.3. It derives from a D-psicose. It is a conjugate base of a D-psicose 6-phosphate.
The molecule <smiles>C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)cc1</smiles> is an antiviral lignan isolated from the creosote bush, Larrea tridentata, which consists of a 3,4-dimethyltetrahydrofuran skeleton substituted by 4-hydroxyphenyl groups at positions 2 and 5 (the 2R,3R,4S,5R stereoisomer). It has the role of antiviral agent. It has the role of metabolite. It is also related to or classified as lignan .  It is also related to or classified as phenols . It is also related to or classified as oxolanes.
The molecule <smiles>CCCc1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12</smiles> is Mammea B/BA. It has the role of metabolite. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>O1[C@@H](CC2=C1C=CC3=C2OC(=O)C=C3)C(=C)C</smiles> is A furanocoumarin that is 8,9-dihydro-2H-furo[2,3-h][1]benzopyran-2-one carrying a prop-1-en-2-yl substituent at position 8. It has the role of plant metabolite. It is also related to or classified as furanocoumarin, olefinic compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OP(=O)([O-])[O-]</smiles> is a quadruply-charged nucleotide-sugar oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of UDP-N-acetyl-alpha-D-glucosamine 3-phosphate; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-alpha-D-glucosamine 3-phosphate.
The molecule <smiles>CCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c(O)c12</smiles> is Mammea B/AB, (-)-. It has the role of metabolite. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>O=C(O)C(N)CC=1C=CC=C(OC)C1</smiles> is the D-enantiomer of 3-methoxyphenylalanine. It is also related to or classified as 3-methoxyphenylalanine . It is also related to or classified as D-phenylalanine derivative.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol(1-).
The molecule <smiles>C1[C@]2([C@]3([C@@]([C@@]4(C(=CC(CC4)=O)[C@H](C3)C)C)(CC[C@@]2([C@@](C1)(O)C(=O)C)C)[H])[H])[H]</smiles> is A 3-oxo Delta(4)-steroid that is pregn-4-ene-3,20-dione substituted by an alpha-hydroxy group at position 17 and a methyl group at position 6. It has the role of contraceptive drug. It has the role of synthetic oral contraceptive. It has the role of progestin. It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 17alpha-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>CCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)CC(C)C)c(O)c12</smiles> is 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(3-methylbutanoyl)-4-propyl-2H-chromen-2-one. It has the role of metabolite. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>CC1=CC(=CC(=C1C(=O)O)O)O</smiles> is a dihydroxybenzoic acid that is 2,4-dihydroxybenzoic acid in which the hydrogen at position 6 is replaced by a methyl group. It has a role as a metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It is a conjugate acid of an o-orsellinate.
The molecule <smiles>CN1C=CNC1=S</smiles> is a member of the class of imidazoles that it imidazole-2-thione in which a methyl group replaces the hydrogen which is attached to a nitrogen. It has a role as an antithyroid drug.
The molecule <smiles>[C@@]123C4[C@@]([C@]5(C[C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])[H])OC)O)([C@@H]([C@@]2([C@](CC[C@@H]3O)(COC)CN4CC)[H])O)[H]</smiles> is A diterpene alkaloid with formula C23H37NO6 that is isolated from several Aconitum species. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as diterpene alkaloid, tetrol, bridged compound, organic heteropolycyclic compound, diether, tertiary amino compound.
The molecule <smiles>CCCCCc1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12</smiles> is Mammea C/BB, (-)-. It has the role of metabolite. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is a six-membered glucosamine oligosaccharide consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by a (1->3)-linkage. It is a glucosamine oligosaccharide and an amino hexasaccharide.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)NCCCC[NH2+]CCCNC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC</smiles> is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(sinapoyl)-spermidine. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a N(1),N(8)-bis(sinapoyl)-spermidine.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](O)[C@@H](C)C[NH+]2C</smiles> is an ammonium ion obtained by the protonation of the tertiary amino group of the fumigaclavine B; major species pH 7.3. It is a conjugate acid of fumigaclavine B. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCc1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12</smiles> is 5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutanoyl)-4-pentyl-2H-chromen-2-one. It has the role of metabolite. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>C1=NC(=C(N1)C(=O)O)N</smiles> is an imidazole-4-carboxylic acid compound having an amino substituent at the 5-position. It is an imidazole-4-carboxylic acid and an aminoimidazole.
The molecule <smiles>C1C2C(=C(C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)[O-])OP(=O)(O1)[O-]</smiles> is the dianion resulting from deprotonation of the phosphate group as well as removal of the acidic proton from the carbon adjacent to the 2-oxo group of precursor Z. It is a conjugate base of a precursor Z(1-).
The molecule <smiles>CCC1=C2/C=C\\3/C(=C4C(=O)[C@@H](C(=C4N3)C5=N/C(=C\\C6=NC7(C(O7)C(=C1C)N2)C(=C6C)C=C)/[C@H]([C@@H]5CCC(=O)O)C)C(=O)OC)C</smiles> is a member of the class of pheophorbides ontained by formal epoxidation of pheophorbide a. It is a pheophorbide and an epoxide. It derives from a pheophorbide a. It is a conjugate acid of an epoxypheophorbide a(1-).
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[NH+]2C</smiles> is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine A; major species at pH 7.3. It is a conjugate acid of fumigaclavine A. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c(O)c12</smiles> is Mammea C/AB, (-)-. It has the role of metabolite. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N</smiles> is a dipeptide formed from L-valine and L-asparagine residues. It has a role as a metabolite. It derives from a L-valine and a L-asparagine.
The molecule <smiles>OCCN1CCOCC1</smiles> is A primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a morpholin-4-yl group. It is also related to or classified as primary alcohol . It is also related to or classified as morpholines, tertiary amino compound.
The molecule <smiles>CCCCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)CC(C)C)c(O)c12</smiles> is Mammea C/AA. It has the role of metabolite. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>[C@@]123C4[C@@]([C@]5(C[C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])[H])OC)O)([C@@H]([C@@]2([C@](CC[C@@H]3O)(COC)CN4CC)[H])OC)[H]</smiles> is A diterpene alkaloid with formula C24H39NO6 that is isolated from several Aconitum species. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as secondary alcohol .   It is also related to or classified as polyether . It is also related to or classified as diterpene alkaloid, triol, bridged compound, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>ClC1=CC=C(C2=CC(=CC=C2)C(OCC)=O)C=C1</smiles> is Ethyl 4'-chloro-3-biphenylcarboxylate.  It is also related to or classified as organochlorine compound . It is also related to or classified as biphenyls.
The molecule <smiles>C/C(=C/CNC1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO</smiles> is an N-glycosylzeatin that is cis-zeatin having an alpha-D-glucopyranosyl residue attached at position N-9. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine.