mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(=O)c1ccoc1</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at position 1, benzoyloxy group at position 9 and furoyloxy groups at positions 2 and 6 (the 1beta,9alpha,2beta,6alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of NF-kappaB inhibitor. Its functional parent is 3-furoic acid.     It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, bridged compound, benzoate ester, cyclic ether, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N</smiles> is a dipeptide formed from L-phenylalanine and L-valine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-valine.
The molecule <smiles>CCCCCC(O)=O</smiles> is A C6, straight-chain saturated fatty acid. It has the role of plant metabolite. It has the role of human metabolite. It is a conjugate acid of hexanoate.  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>CC(=CCC/C(=C\\CO)/C)C</smiles> is the (2Z)-stereoisomer of 3,7-dimethylocta-2,6-dien-1-ol. It has been isolated from the essential oils from plants like lemon grass. It has a role as a volatile oil component, a plant metabolite and a fragrance.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#9-CoA; major species at pH 7.3. It is a conjugate base of an oscr#9-CoA.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at positions 1 and 2, a benzoyloxy group at position 9 and furoyloxy groups at position 6 (the 1beta,2beta,9alpha,6alpha). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of NF-kappaB inhibitor. Its functional parent is 3-furoic acid.     It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, bridged compound, benzoate ester, cyclic ether, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>O=C\C(=N\CC(O)=O)\CCC/C=C/C</smiles> is 1,6-octadienoylglycine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]1(C=CC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C)O</smiles> is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, a benzoate ester, a butenolide, a pyridine alkaloid and a member of octahydronaphthalenes.
The molecule <smiles>C1C[C@@H]([C@H](C[C@H]1N2CCN3C(=NN=C3C(F)(F)F)C2)N)C4=CC(=C(C=C4F)F)F</smiles> is a triazolopyrazine that is a rigid cyclohexylamine analogue of sitagliptin. It has a role as an EC 3.4.* (hydrolases acting on peptide bond) inhibitor. It is a triazolopyrazine and an organofluorine compound. It derives from a sitagliptin.
The molecule <smiles>CC(C=1C=CC=C(C1)O)C(O)=O</smiles> is A 2-arylpropionic acid that is 2-phenylpropionic acid carrying a hydroxy substituent at position 3 on the benzene ring. Its functional parent is hydratropic acid. It is also related to or classified as 2-arylpropionic acid . It is also related to or classified as phenols .
The molecule <smiles>C(CCCC(=O)[O-])CCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3. It is a suberate and a saturated dicarboxylic acid dianion(2-). It is a conjugate base of a suberic acid.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a glycosylgalactose consisting of beta-D-galactose substituted on O-6 with a beta-D-glucopyranuronosyl (beta-D-glucopyranosyluronic acid) group. It has a role as an epitope.
The molecule <smiles>CCC(C)(C)N1C=C(C2=CC=CC=C21)C3=C(C(=O)C(=C(C3=O)O)C4=CN(C5=CC=CC=C54)C(C)(C)CC)O</smiles> is a member of the class of dihydroxy-1,4-benzoquinones that is asterriquinone in which the double bonds in both of the N-(3-methylbut-1-en-3-yl) groups have been reduced to single bonds. It is a member of asterriquinones and a member of dihydroxy-1,4-benzoquinones.
The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N</smiles> is a tetrapeptide composed of L-glutamic acid, L-aspartic acid and two L-glutamine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-aspartic acid and a L-glutamine.
The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at position 1 and furoyloxy groups at positions 6 and 9 (the 1beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has the role of metabolite. It has the role of NF-kappaB inhibitor. Its functional parent is 3-furoic acid.    It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, bridged compound, cyclic ether, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7CO)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O</smiles> is an oligonucleotide comprised of six thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.
The molecule <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCC</smiles> is N-decanoyl-3-ketodihydrosphingosine. Its functional parent is decanoate. It is also related to or classified as N-acyl-3-ketodihydrosphingosine .
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@@]6([C@@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)OC)C(=C3C)CCC(=O)O)C=C</smiles> is the 2(1),2(2),17-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid.
The molecule <smiles>C([C@@H]([C@@H](C(=O)CO)O)O)OP(=O)(O)O</smiles> is a ribulose 5-phosphate. It has a role as an Escherichia coli metabolite. It derives from a L-ribulose. It is a conjugate acid of a L-ribulose 5-phosphate(2-).
The molecule <smiles>Cl.Cl.CCN(CCCl)CCCNC1=C2N=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2</smiles> is the dihydrochloride salt of ICR 340. It has the role of mutagen. It has the role of carcinogenic agent. It is also related to or classified as hydrochloride.
The molecule <smiles>C1=CC(=C(C=C1CC=O)O)O</smiles> is a phenylacetaldehyde in which the 3 and 4 positions of the phenyl group are substituted by hydroxy groups. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of catechols, an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes.
The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(C)=O</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy groups at positions 1 and 2 and benzoyloxy groups at positions 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of NF-kappaB inhibitor.     It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, bridged compound, benzoate ester, cyclic ether, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>O1C(C1C(O)=O)C2=CC(OC)=C(O)C(OC)=C2</smiles> is 3-(4-hydroxy-3,5-dimethoxyphenyl)oxirane-2-carboxylic acid. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C([C@H](C=O)O)[C@@H](C(=O)[O-])[NH3+]</smiles> is the L-alpha-amino acid zwitterion formed from L-4-hydroxyglutamic semialdehyde by transfer of a proton from the carboxy to the amine group; it is the principal microspecies at pH 7.3. It is a tautomer of a L-4-hydroxyglutamic semialdehyde.
The molecule <smiles>[H][C@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)\C=C/C=C/C=C/CCC)[C@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O</smiles> is A phorbol ester that consists of 4-deoxyphorbol bearing O-acetyl and O-[13-(2Z,4E,6E)-deca-2,4,6-trienoyl] substituents at position 12 and 13 respectively. It is also related to or classified as phorbol ester.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)N)O)[NH3+])O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)C[NH3+])O)[NH3+])[NH3+]</smiles> is an organic cation obtained by protonation of the five amino groups of nebramycin 5'. It is an ammonium ion derivative and an organic cation. It derives from a tobramycin(5+). It is a conjugate acid of a nebramycin 5'.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4C(=O)O)C)C</smiles> is a 3-oxo steroid, the structure of which is that of zymosterol, carboxy-substituted at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group. It derives from a zymosterol. It is a conjugate acid of a 3-dehydro-4-carboxyzymosterol(1-).
The molecule <smiles>CC(C)(C)CN1C=CC(=C1C=O)C(C(CO)O)O</smiles> is a pyrrole having neopentyl-, formyl- and 1,2,3-trihydroxypropyl groups at positions 1-, 2- and 3- respectively. It is a member of pyrroles and a triol.
The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O)O</smiles> is a monomethoxyflavone that is myricetin in which the hydroxy group at position 7 is substituted by a methoxy group. It has a role as a plant metabolite. It is a pentahydroxyflavone and a monomethoxyflavone. It derives from a myricetin.
The molecule <smiles>S1[C@]2(NC(=O)[C@](SC)(CC3=CC=CC=C3)NC2=O)CC=4[C@H]1[C@@H](O)C=CC4</smiles> is Eutypellazine N. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Oc1cc(O)c2c(c1)oc1-c3ccc(O)c(O)c3COc1c2=O</smiles> is A homoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by hydroxy groups at positions 3, 4, 8 and 10. Isolated from Ophioglossum petiolatum, it exhibits anti-HBV activity. It has the role of anti-HBV agent. It has the role of plant metabolite. It is also related to or classified as polyphenol, organic heterotetracyclic compound, hydroxy homoflavonoid.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C</smiles> is 1-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C#CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a but-3-yn-1-yl group. It derives from a but-3-yn-1-ol.
The molecule <smiles>C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C</smiles> is an artemisinin derivative that is the hemisuccinate ester of the lactol resulting from the reduction of the lactone carbonyl group of artemisinin. It is used, generally as the sodium salt, for the treatment of malaria. It has a role as an antimalarial. It is an artemisinin derivative, a sesquiterpenoid, a dicarboxylic acid monoester, a cyclic acetal, a semisynthetic derivative and a hemisuccinate.
The molecule <smiles>CN1C=C(N=C1)C[C@@H](C(=O)O)N</smiles> is a L-histidine derivative in which the methyl group is at N(tele)-position. It has a role as a human metabolite. It is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C([C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O)O</smiles> is a ribitol phosphate that is D-ribitol carrying a single monophosphate substituent at position 1. It is a ribitol phosphate and an alditol 1-phosphate. It derives from a ribitol. It is a conjugate acid of a D-ribitol 1-phosphate(2-).
The molecule <smiles>C[C@H](O)CC(C)(C)O</smiles> is A glycol that is the (S)-enantiomer of 2-methylpentane-2,4-diol. It has the role of epitope. It is also related to or classified as glycol .
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O</smiles> is a D-fucopyranose having alpha-configuration at its anomeric centre. It has a role as an allergen. It is an enantiomer of an alpha-L-fucose.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-alkylglycero-3-phosphocholine in which the alkyl group is specified as octadecyl. It has a role as a human metabolite.
The molecule <smiles>CNC(C(C)C)C(O)=O</smiles> is an N-methylamino acid that is the N-methyl derivative of valine. It is also related to or classified as N-methyl-amino acid, valine derivative.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)c1ccccc1NCc1ccc(C)cc1</smiles> is A benzoate ester obtained by the fromal condensation of the carboxy group of onosmin A with methanol. Isolated from Onosma hispida, it exhibits inhibitory activity against lipoxygenase. It has the role of metabolite. It has the role of lipoxygenase inhibitor. Its functional parent is onosmin A. It is also related to or classified as benzoate ester, secondary amino compound.
The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)[O-])/C)O)(C)C</smiles> is a 2-trans-abscisate obtained by removal of a proton from the carboxy group of (S)-2-trans-abscisic acid. It is a conjugate base of a (S)-2-trans-abscisic acid. It is an enantiomer of a (R)-2-trans-abscisate.
The molecule <smiles>OC(CCCC(=O)[O-])C</smiles> is an (omega-1)-hydroxy fatty acid that is the conjugate base of 5-hydroxyhexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as (omega-1)-hydroxy fatty acid anion . It is also related to or classified as hydroxy saturated fatty acid anion.
The molecule <smiles>C=C(C(=O)O)O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O</smiles> is a phosphoshikimic acid and a polyunsaturated dicarboxylic acid. It has a role as an Escherichia coli metabolite. It derives from a shikimic acid. It is a conjugate acid of a 5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate.
The molecule <smiles>CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)O)C(=O)OC</smiles> is a member of the class of tetracenes that is tetracenomycin C in which the methoxy group at position 3 is replaced by a phenolic OH. It has a role as a bacterial metabolite. It is an enol ether, an enone, a triol, a polyphenol, a methyl ester, a tetracenomycin and a tertiary alpha-hydroxy ketone.
The molecule <smiles>Cc1ccc(CNc2ccccc2C(O)=O)cc1</smiles> is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens of the amino group is replaced by a 4-methylbenzyl group. Isolated from Onosma hispida, it exhibits inhibitory activity against lipoxygenase. It has the role of lipoxygenase inhibitor. It has the role of plant metabolite. Its functional parent is anthranilic acid. It is also related to or classified as aminobenzoic acid, secondary amino compound.
The molecule <smiles>[H][C@]12CC=CCO[C@]1([H])[C@@H](O)[C@]1([H])O[C@H](CC(O)=O)[C@H](C[C@@]1([H])O2)OCOC</smiles> is an organic heterotricyclic compound comprising a decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin ring system having hydroxy, methoxymethyl and carboxymethyl substituents. It has the role of hapten. It is also related to or classified as organic heterotricyclic compound, polycyclic ether.
The molecule <smiles>C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O</smiles> is A C50 carotenoid that is a red-coloured pigment found in several Halobacterium and Haloarcula species. It has the role of biological pigment. It has the role of bacterial metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as tetrol, C50 carotenoid.
The molecule <smiles>C(CC(=O)N)CC(=O)O</smiles> is a dicarboxylic acid monoamide that is formally derived from glutaric acid by conversion of one of the two carboxylic acid groups to the corresponding amide. It derives from a glutaric acid. It is a conjugate acid of a glutaramate.
The molecule <smiles>C\\1=C(C(=O)O/C1=C\\C(=O)O)Cl</smiles> is the trans-isomer of 2-chloro-4-carboxymethylenebut-2-en-1,4-olide. It is a 2-chloro-4-carboxymethylenebut-2-en-1,4-olide and a chlorodienelactone. It derives from a trans-4-carboxymethylenebut-2-en-4-olide. It is a conjugate acid of a trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide(1-).
The molecule <smiles>COC(=O)C(\CC([O-])=O)=C\C([O-])=O</smiles> is dianion of (2E)-3-(methoxycarbonyl)pent-2-enedioic acid arising from deprotonation of both carboxylic acid functions. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>COC1=CC=CC2=C1N3C[C@]4(C[C@H]5[C@]3([C@]26CCN7[C@H]6[C@@]8(C5)CCO[C@H]8CC7)O)CN9CC[C@@]12[C@@H]9[C@@]3([C@H]4OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC</smiles> is an indole alkaloid fundamental parent, an alkaloid ester, a vinca alkaloid, a hemiaminal, a methyl ester and a spiro compound.
The molecule <smiles>CC1=CCC(CC1=O)C(=C)C</smiles> is a p-menthane monoterpenoid that consists of cyclohex-2-enone having methyl and isopropenyl substituents at positions 2 and 5, respectively. It has a role as an allergen. It is a member of carvones and a botanical anti-fungal agent.
The molecule <smiles>O1C2C(OC(=O)C)(C3C(C(O)C2O)(C(=O)C(OC(=O)C)C=4C(O)(O)C(O)(C3OC(=O)C5=CC=CC=C5)CC(OC(=O)C(O)C(NC(=O)C6=CC=CC=C6)C7=CC=C(O)C=C7)C4C)C)C1</smiles> is 6a, 3'-p-Dihydroxypaclitaxel. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O</smiles> is 3-keto-beta-D-galactose. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as ketohexose .
The molecule <smiles>C1CN(CC2=C1N=CN2)C3=NC=NC4=C3C(=CN4)Cl</smiles> is an imidazopyridine that is 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine in which the amino hydrogen is replaced by a 5-chloro-1H-pyrrolo[2,3-d]pyrimidin-4-yl group. A potent inhibitor of AKT1 kinase. It has a role as an AKT1 kinase inhibitor. It is a pyrrolopyrimidine, an imidazopyridine, an organochlorine compound, a tertiary amino compound and an aromatic amine.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(C)C1=C(O)C(=O)c2c3CCCC(C)(C)c3ccc2C1=O</smiles> is A diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has the role of metabolite. It has the role of platelet aggregation inhibitor. Its functional parent is oleic acid. It is also related to or classified as diterpenoid .  It is also related to or classified as fatty acid ester . It is also related to or classified as p-quinones, carbotricyclic compound.
The molecule <smiles>C[C@]12CC[C@@H]([C@]3([C@@H]1[C@@H](C=C4C2CCC5(C4OCC5N(C)C)C)OC3=O)C)O</smiles> is a diterpene alkaloid that is 6,18:14,16-diepoxypimar-7-en-18-one substituted by a hydroxy group at position 3 and a dimethyl amino group at position 15. It is isolated from Icacina guessfeldtii. It has a role as a metabolite. It is a diterpene lactone, a pimarane diterpenoid, a tertiary amino compound and a diterpene alkaloid.
The molecule <smiles>C1[C@H]([C@@H](C(=O)C=C1C(=O)[O-])O)[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-amino-5-deoxy-3-dehydroshikimic acid; major species at pH 7.3. It is a tautomer of a 5-amino-5-deoxy-3-dehydroshikimic acid.
The molecule <smiles>C(CC=1C(=C(C(=CC1C)C)C)C)C(C)C</smiles> is an alkylbenzene that is 1-isopentylbenzene carrying four additional methyl substituents at position 2, 3, 4 and 6. It is also related to or classified as alkylbenzene .
The molecule <smiles>C1COCCN1C2C(C(CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CC/C=C\\CCC(=O)O</smiles> is a member of the class of cyclopentanones that is (4Z)-7-(3-oxocyclopentyl)hept-4-enoic acid in which the cyclopentenone ring is substituted at positions 2 and 5 by morpholin-4-yl and (1,1'-biphenyl-4-yl)methoxy groups respectively. It is a member of morpholines, a member of cyclopentanones, a member of biphenyls, an ether, an oxo monocarboxylic acid and an olefinic compound.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)C)O)O)O)O)O</smiles> is a branched amino tetrasaccharide consisting of N-acetyl-glucosamine at the reducing end with an alpha-fucosyl-(1->2)-alpha-fucosyl group attached at the 3-position and an N-acetyl-beta-glucosaminyl residue attached at the 4-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.