anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O is a quinolinemonocarboxylic acid that is 7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid substited at position 1 by a 1-hydroxy-3-methylbutan-2-yl group and at position 6 by a 3-chloro-2-fluorobenzyl group (the S-enantiomer). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as a HIV-1 integrase inhibitor. It is a quinolinemonocarboxylic acid, an organofluorine compound, an aromatic ether, a quinolone and a member of monochlorobenzenes.
The molecule [C@H](C=O)(N1C2(CCC(CC2)=O)C[C@@H](C1)[NH2+]C)CC3=CC=C(C=C3)OC [C@H](C=O)(N1C2(CCC(CC2)=O)C[C@@H](C1)[NH2+]C)CC3=CC=C(C=C3)OC is major species at pH 7.3. It is also related to or classified as methylated secondary ammonium ion  .
The molecule C1COCCN1[C@H]2[C@@H]([C@@H](CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CC/C=C\\CCC(=O)[O-] is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of (1S,2S,5R)-AH23848. It is a conjugate base of a (1S,2S,5R)-AH23848. It is an enantiomer of a (1R,2R,5S)-AH23848(1-).
The molecule OCc1ccc(o1)-c1nc(cc2c3ccccc3[nH]c12)C(O)=O OCc1ccc(o1)-c1nc(cc2c3ccccc3[nH]c12)C(O)=O is flazin. It has the role of metabolite . It is also related to or classified as harmala alkaloid .
The molecule CC(CC(=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)N is an aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-aminobutanoic acid. It derives from a butyryl-CoA and a 3-aminobutanoic acid. It is a conjugate acid of a 3-aminobutyryl-CoA(3-).
The molecule CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C is LSM-38074. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule COc1ccc(O)cc1 COc1ccc(O)cc1 is p-methoxyphenol. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule C1CCN2[C@H](CN(C1)CC3=CC=CC=C3F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N C1CCN2[C@H](CN(C1)CC3=CC=CC=C3F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N is 3-[4-[(8S,9R,10R)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule C[C@@H]1CC[C@@]2(CCC(=C([C@@H]2[C@H]1C)CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C is a triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,7R,8S,8aR)-2,4a,7,8-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group. It is a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes.
The molecule [H][C@@]12CCCN1C(=O)[C@@H](NC2=O)C(C)C [H][C@@]12CCCN1C(=O)[C@@H](NC2=O)C(C)C is cyclo(L-Pro-L-Val). It has the role of metabolite . It is also related to or classified as piperazinone .
The molecule COC1=C(C(=C2C(=C1)OCO2)OC)C(=O)C(=C)C3=CC=CC=C3O is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted at positions 5 by a 2-(2-hydroxyphenyl)-3-oxoprop-1-en-3-yl group and at positions 4 and 6 by methoxy groups. A very rare type of isoflavonoid-related 1,2-diaryl-2-propenone found in Dysphania glomulifera (red crumbweed) and D. littoralis, the enone moiety is particularly reactive, undergoing ready Michael addition of water and methanol. Biliatresone has been found to cause extrahepatic biliary atresia (obliteration or discontinuity of the extrahepatic biliary system, resulting in obstruction to bile flow) in a zebrafish model. It has a role as a toxin and a plant metabolite. It is a member of benzodioxoles, an enone, an aromatic ketone, an aromatic ether and a member of phenols.
The molecule Oc1cc(O)c2c(c1)occ(-c1ccc(O)c(O)c1)c2=O Oc1cc(O)c2c(c1)occ(-c1ccc(O)c(O)c1)c2=O is A member of the class of  7-hydroxyisoflavones which consists of isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4'. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of radical scavenger . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is isoflavone . It is also related to or classified as 7-hydroxyisoflavones  .
The molecule C(C(=O)O)[NH3+] is an alpha-amino-acid cation that is the conjugate acid of glycine, arising from protonation of the amino. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O is a glycosyloxyflavone that is 3,5,6,7,4'-pentahydroxyflavonol substituted by a rutinosyl group at position 3 via a glycosidic linkage. Isolated from Daphniphyllum calycinum, it exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a rutinoside, a tetrahydroxyflavone, a glycosyloxyflavone and a disaccharide derivative.
The molecule COc1cc(ccc1O)\C=C\C(=O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)C(C)CCC=C(C)C COc1cc(ccc1O)\C=C\C(=O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)C(C)CCC=C(C)C is A pentacyclic triterpenoid that is the cinnamate ester of cycloartenol. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of central nervous system drug . It has the role of antineoplastic agent . It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is cycloartenol . Its functional parent is trans-ferulic acid . It is also related to or classified as pentacyclic triterpenoid , cinnamate ester .
The molecule C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC is LSM-38078. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=C(C(=C2C3=C1O[C@@H](C[C@@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O2)COC(=O)C)O)O)C5=CC=C(C=C5)OC)C)O is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 6-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a 6-O-acetyl-beta-D-glucose.
The molecule CCCCCCCCCCCC(=O)OC[C@@H](O)CO CCCCCCCCCCCC(=O)OC[C@@H](O)CO is A 1-acyl-sn-glycerol that is the S-enantiomer of  2,3-dihydroxypropyl dodecanoate (glyceryl monolaurate). It is also related to or classified as 1-acyl-sn-glycerol  . It is also related to or classified as 1-monolauroylglycerol  .
The molecule CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 is A 3beta-sterol that is 5alpha-ergosta-8,24(28)-diene substituted by geminal methyl groups at position 4 and a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite . It is also related to or classified as 3beta-sterol  .
The molecule C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(OCC(CO)O)=O C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(OCC(CO)O)=O is A 1-monoglyceride where the acyl group is arachidonoyl. Its functional parent is arachidonic acid . It is also related to or classified as 1-acylglycerol 20:4  .
The molecule CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4(CC(=O)O3)O)(OC5)C)O)O)C)O is a quassinoid isolated from Quassia indica and Samadera indica and has been shown to exhibit antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a secondary alcohol, a quassinoid, an organic heteropentacyclic compound, a delta-lactone, an enone, a cyclic ether, a tetrol, a tertiary alcohol and a secondary alpha-hydroxy ketone.
The molecule CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(C)C CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(C)C is A steroid ester obtained by the formal condensation of the hydroxy group of  phytosterol with acetic acid. It has been obtained from the mycelia of Cordyceps sinensis. It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is stigmasterol . It is also related to or classified as acetate ester  . It is also related to or classified as steroid ester .
The molecule CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4 CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4 is (6R,7R,8S)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-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@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 19 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a triol. It derives from a hydride of an ursane.
The molecule CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(C)C is A steroid ester obtained by the formal condensation of the hydroxy group of beta-sitosterol with acetic acid. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is sitosterol . It is also related to or classified as acetate ester  . It is also related to or classified as steroid ester .
The molecule COC(=O)C1=CC(OC)=C(O)C2=C1C(=O)C(=CO2)C1=C(C(C)=O)C2=C(C=C1C(C)=O)C(=O)C1=C(O2)C(O)=C(OC)C=C1C(=O)OC COC(=O)C1=CC(OC)=C(O)C2=C1C(=O)C(=CO2)C1=C(C(C)=O)C2=C(C=C1C(C)=O)C(=O)C1=C(O2)C(O)=C(OC)C=C1C(=O)OC is A chromone with formula C32H24O14. It is produced by cultures of Chaetomium sp. Goe 100/2, which was isolated from marine algae. It has the role of marine metabolite . It has the role of fungal metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as polyketide  .  It is also related to or classified as phenols  .    It is also related to or classified as diester  . It is also related to or classified as chromones , organic heterotricyclic compound , aromatic ether , cyclic ether , cyclic ketone , methyl ketone .
The molecule C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4.C(CC(=O)O)C(=O)O is a succinate salt obtained by combining vatalanib with one molar equivalent of succinic acid. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an angiogenesis inhibitor, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and a vascular endothelial growth factor receptor antagonist. It contains a vatalanib.
The molecule C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@@H]3CO C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@@H]3CO is (6S,7S,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C is an ergostanoid that is 5alpha-ergost-7-ene substituted by a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as ergostanoid .
The molecule C1=CC(=C(C=C1N)C(F)(F)F)Cl is a monochlorobenzene that is the 3-trifluoromethyl derivative of 4-chloroaniline. It has a role as an epitope. It is a chloroaniline, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes.
The molecule [H][C@@]1(CC[C@@]2([H])C3=CC(=O)O[C@]3(CC[C@]12C)OC)[C@H](C)\C=C\[C@H](C)C(C)C [H][C@@]1(CC[C@@]2([H])C3=CC(=O)O[C@]3(CC[C@]12C)OC)[C@H](C)\C=C\[C@H](C)C(C)C is (17R)-17-methylincisterol. It has the role of metabolite . It is also related to or classified as terpene lactone .
The molecule N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC=C(C=C4)O)=O)[C@H]([C@H]3O)O N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC=C(C=C4)O)=O)[C@H]([C@H]3O)O is trans-4-coumaroyl-AMP(1-). Its functional parent is trans-4-coumarate . Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as organophosphate oxoanion .
The molecule C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO is 4-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .
The molecule COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)[O-])OC)OC is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group of 5-hydroxy-3,3',4',7-tetramethoxyflavone. The major species at pH 7.3. It is a conjugate base of a 5-hydroxy-3,3',4',7-tetramethoxyflavone.
The molecule OC[C@H](O)Cc1nccc2c3ccccc3[nH]c12 OC[C@H](O)Cc1nccc2c3ccccc3[nH]c12 is A member of the class of beta-carbolines that is beta-carboline substituted by a (2R)-2,3-dihydroxypropyl group at position 1. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as beta-carbolines .
The molecule C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5C=CC7=CC(=O)CC[C@]67C)O)C is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It derives from a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It is a conjugate acid of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA(4-).
The molecule [H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@]([H])(CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O [H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@]([H])(CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O is N(5)-formyl-5,6,7,8-tetrahydromethanopterin. It is a conjugate acid of N(5)-formyl-5,6,7,8-tetrahydromethanopterin(3-) . It is also related to or classified as tetrahydromethanopterin .
The molecule C[C@H](O)c1nccc2c3ccccc3[nH]c12 C[C@H](O)c1nccc2c3ccccc3[nH]c12 is A member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the S enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite . Its functional parent is beta-carboline . It is also related to or classified as secondary alcohol  . It is also related to or classified as beta-carbolines .
The molecule C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC(C)C)[C@@H](C)O)CC3=CNC4=CC=CC=C43 is a homodetic cyclic peptide composed of L-alanyl, L-tryptophyl, L-threonyl, L-prolylglycyl, L-leucyl and L-asparaginyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.
The molecule C[C@@H](O)c1nccc2c3ccccc3[nH]c12 C[C@@H](O)c1nccc2c3ccccc3[nH]c12 is A member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the R enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as beta-carbolines .
The molecule C1COCCO1 C1COCCO1 is A dioxane with oxygen atoms at positions 1 and 4. It has the role of metabolite . It has the role of non-polar solvent . It has the role of carcinogenic agent .  It is also related to or classified as dioxane  . It is also related to or classified as volatile organic compound .
The molecule C/C(=C/CC(=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)/[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,20(22)-dien-24-oic acid. It is a conjugate acid of a 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA(4-).
The molecule CCC/C=C/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 is a trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-octa-2,4-dienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-) and an acyl-CoA(4-). It is a conjugate base of a trans,trans-octa-2,4-dienoyl-CoA.
The molecule OC(=O)C1=CCCC=C1 OC(=O)C1=CCCC=C1 is cyclohexa-1,5-diene-1-carboxylic acid. It is also related to or classified as cyclohexadienecarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .
The molecule CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12 CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12 is A member of the class of adenosines that is adenosine in which the hydroxy group at position 2' is replaced by a methoxy group. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite . Its functional parent is adenosine .  It is also related to or classified as ether  . It is also related to or classified as adenosines .
The molecule CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4 is a pyrroloquinoxaline that is pyrrolo[1,2-a]quinoxaline bearing additional 4-methylpiperazin-1-yl and trifluoromethyl substituents at positions 4 and 7 respectively. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has a role as a serotonergic agonist. It is a N-arylpiperazine, an organofluorine compound and a pyrroloquinoxaline.
The molecule CC1=CC(=O)[C@]2([C@@H]([C@@H]1OC(=O)C)O2)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C is a class I yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methyl, acetoxy, and trans,trans-farnesyl groups, respectively (the R,R,R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 17.5 +-3.9 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is an acetate ester and a class I yanuthone. It derives from a (2-trans,6-trans)-farnesol and a 7-deacetoxyyanuthone A.
The molecule C1CN2C=C(COC[C@H](NC(=O)[C@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2 C1CN2C=C(COC[C@H](NC(=O)[C@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2 is (4S,7R)-7-phenyl-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)C[C@@H]1NC(=O)[C@@H]2CC[C@@H](O)N2C1=O CC(C)C[C@@H]1NC(=O)[C@@H]2CC[C@@H](O)N2C1=O is A pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione substituted by a hydroxy group at position 6 and a 2-methylpropyl group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite . It is also related to or classified as dipeptide  . It is also related to or classified as pyrrolopyrazine .
The molecule CC(C)CCCCCCCCC/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 is a trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (E)-isopentadec-2-enoyl-CoA. Major species at pH 7.3. It is a conjugate base of an (E)-isopentadec-2-enoyl-CoA.
The molecule CC1=CC(=O)CC(C1)(C)C is a cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5. It has a role as a solvent and a plant metabolite. It is a cyclic ketone and an enone.
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,8R)-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 CCC(=O)C(\C)=C\C(C)CC(C)CC(C)(O)CC CCC(=O)C(\C)=C\C(C)CC(C)CC(C)(O)CC is actinopolysporin C. It has the role of metabolite . It is also related to or classified as monoterpenoid .
The molecule [H]C(=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 [H]C(=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 tetraanion of formyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as acyl-CoA(4-)  .
The molecule CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCC)O is an N-acylhexadecasphinganine in which the acyl group is specified as stearoyl (octadecanoyl). It is a N-acylhexadecasphinganine and a Cer(d34:0). It derives from an octadecanoic acid.
The molecule COC(=O)C(\C)=C\C(C)CC(C)CC(C)(O)CC(C)O COC(=O)C(\C)=C\C(C)CC(C)CC(C)(O)CC(C)O is actinopolysporin B. It has the role of metabolite . It is also related to or classified as monoterpenoid .
The molecule C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCCCCCC(=O)OC)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)NC=O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)C)NC=O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)NC=O is a glycoside that consists of an alpha-D-mannose residue and five N-formyl-alpha-D-perosamine residues all linked sequentially (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a hexasaccharide derivative.
The molecule COC(=O)C(\C)=C\C(C)CC(C)CC(C)(O)C(C)O COC(=O)C(\C)=C\C(C)CC(C)CC(C)(O)C(C)O is actinopolysporin A. It has the role of metabolite . It is also related to or classified as monoterpenoid .
The molecule CC1=C2C=CC=C(C2=CC=C1)C(=O)O is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at position 5 by a methyl group. It has a role as a bacterial metabolite. It is a conjugate acid of a 5-methyl-1-naphthoate.