anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C is an O-acylcarnitine having arachidonoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
The molecule C1=C(C(=CC2=C1N(C=C(C2=O)C(=O)O)C3CC3)F)N4CCN(CC4)CC C1=C(C(=CC2=C1N(C=C(C2=O)C(=O)O)C3CC3)F)N4CCN(CC4)CC is A quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a fluoro group at position 6, a cyclopropyl group at position 1 and a 4-ethylpiperazin-1-yl group at position 7. It is a veterinary antibacterial agent used for the treatment of pets. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of antineoplastic agent .   It is also related to or classified as organofluorine compound  . It is also related to or classified as quinolone , quinolinemonocarboxylic acid , N-alkylpiperazine , N-arylpiperazine , cyclopropanes .
The molecule [H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O [H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O is platycodin D3. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .
The molecule C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CN=CC=C4)CO)F C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CN=CC=C4)CO)F is (2S,3S,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1=CC=C(C(=C1)C(=O)[O-])N is an aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an anthranilic acid.
The molecule C[C@@]12CC[C@@H]3[C@@]([C@H]1CCC4=C5CC(CC[C@@]5(CC[C@@]24C)C(=O)O)(C)C)(C[C@H]([C@@H](C3(C)C)O)O)C is a pentacyclic triterpenoid that is olean-13(18)-en-28-oic acid substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
The molecule C=1C(=C([C@@H](C#N)O)C=CC1)OC C=1C(=C([C@@H](C#N)O)C=CC1)OC is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin  .
The molecule CC1(C)[C@@H]2C[C@]3(O)CC(=O)[C@](O)([C@@H]2[C@H]3O)C2=COc3cc(O)ccc3[C@@H]12 CC1(C)[C@@H]2C[C@]3(O)CC(=O)[C@](O)([C@@H]2[C@H]3O)C2=COc3cc(O)ccc3[C@@H]12 is miroestrol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [H]C(=O)CNC(=O)Cc1ccccc1 [H]C(=O)CNC(=O)Cc1ccccc1 is degradation product of benzylpenicillin in which the thiolamino acid penicillamine and carbon dioxide from the labile carboxyl group have been lost, leaving a phenylacetylamino-acetaldehyde. It has the role of allergen . Its functional parent is acetaldehyde . Its functional parent is phenylacetic acid . It is also related to or classified as amino aldehyde .
The molecule CCCCCC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O is a polyketide that is anthraquinone bearing four hydroxy substituents at positions 1, 3, 6 and 8 as well as a hexanoyl substituent at position 2. It has a role as a fungal metabolite. It is a polyketide and a tetrahydroxyanthraquinone. It is a conjugate acid of a norsolorinate(1-).
The molecule C(CC(=O)[O-])[C@@H](C=O)N is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (S)-4-amino-5-oxopentanoic acid. It is a monocarboxylic acid anion and a gamma-amino acid anion. It derives from a valerate. It is a conjugate base of a (S)-4-amino-5-oxopentanoic acid.
The molecule CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C is a branched alkane that is nonane carrying seven methyl substituents at positions 2, 2, 4, 4, 6, 8 and 8.
The molecule [H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O [H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O is deapio-platycodin D. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .
The molecule [H]C(N[C@@H](C([O-])=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O [H]C(N[C@@H](C([O-])=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O is the conjugate base of benzylpenicillenic acid. It has the role of allergen . It is also related to or classified as penicillinate anion  .
The molecule C[C@]12CCC/C(=C\\C=C/3\\C[C@H](CCC3=C)O)/[C@@H]1CC[C@@H]2[C@](C)(CC(CC(C)(C)O)O)O is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 25. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol.
The molecule C1=CC=CC=C1/C=C/[C@@H](C#N)O C1=CC=CC=C1/C=C/[C@@H](C#N)O is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin  .
The molecule O([C@@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO O([C@@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as acetamides , amino disaccharide , glycosylgalactose derivative .
The molecule C1=NC(=O)NC(=C1CO)N is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a hydroxymethyl group. It has a role as a human metabolite and a mouse metabolite. It is an aminopyrimidine, a nucleobase analogue, a pyrimidone and an aromatic primary alcohol. It derives from a cytosine.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H](C=C(O4)C(=O)[O-])O)O)O)O is a carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp. The major species at pH 7.3. It is a conjugate base of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp.
The molecule C([C@H](C(=O)[O-])[NH3+])OP(=O)([O-])[O-] is an O-phosphonatooxyserine(2-) that is the dianion of O-phospho-D-serine. It has a role as a human metabolite. It is a conjugate base of an O-phospho-D-serine.
The molecule O(C1=C2C=3C(=NC=CC3C(OC)=C1OC)C4=C(C2=O)C=C(OC)C=C4)C O(C1=C2C=3C(=NC=CC3C(OC)=C1OC)C4=C(C2=O)C=C(OC)C=C4)C is an isoquinoline alkaloid that is dibenzo[de,h]quinolin-7-one carrying four methoxy substituents at positions 4, 5, 6 and 9. It has the role of antineoplastic agent . It has the role of platelet aggregation inhibitor . It has the role of plant metabolite .     It is also related to or classified as polyether  . It is also related to or classified as isoquinoline alkaloid , aromatic ether , organic heterotetracyclic compound , cyclic ketone , aromatic ketone .
The molecule C1=CC(=CN=C1)CNC(=O)C2=NOC(=C2)C3=CC=CO3 C1=CC(=CN=C1)CNC(=O)C2=NOC(=C2)C3=CC=CO3 is 5-(2-furanyl)-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule [H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1cc(N)c(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C [H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1cc(N)c(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C is 7-aminoactinomycin D. It has the role of fluorochrome . It is also related to or classified as chromopeptide .
The molecule CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C is 2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C=1C(=CC=C(C1Cl)CN2C(C(CO2)(C)C)=O)Cl C=1C(=CC=C(C1Cl)CN2C(C(CO2)(C)C)=O)Cl is an isoxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2,4-dichlorobenzyl group at position 2 and two methyl groups at position 4. It is a herbicide used for the control of annual ryegrass (including herbicide resistant biotypes) and regionally specific broadleaf weeds. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical . It is also related to or classified as dichlorobenzene  . It is also related to or classified as isoxazolidinone .
The molecule CCCCCC1=CC(=C(C(=C1C(=O)O)[O-])C/C=C(\\C)/CCC=C(C)C)O is a dihydroxybenzoate that is the conjugate base of cannabigerolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabigerolic acid.
The molecule [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3OC(C)=O)[C@@]2(C)CO)[C@@H]1O [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3OC(C)=O)[C@@]2(C)CO)[C@@H]1O is 2''O-acetylpolygalacin D2. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .
The molecule CC1=[N+](C2=CC=CC=C2C(C1=O)(C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)[O-] is a member of the class of quinoline N-oxides that is 4-hydroxy-2-methyl-3-oxo-3,4-dihydroquinoline-1-oxide carrying an additional (2E,6E)-farnesyl group at position 4. It has a role as a bacterial metabolite. It is a quinoline N-oxide, an olefinic compound, a tertiary alcohol, a cyclic ketone and a tertiary alpha-hydroxy ketone.
The molecule C1=CC=CC=C1CC[C@@H](C#N)O C1=CC=CC=C1CC[C@@H](C#N)O is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin  .
The molecule [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2 [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2 is an organophosphate oxoanion arising from deprotonation of the two diphosphate OH groups of Mo(V)-molybdopterin cytosine dinucleotide; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O is dianion of maltose 6'-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of an alpha-maltose 6'-phosphate.
The molecule OC(=O)CC(O)(CC(O)=O)C([O-])=O OC(=O)CC(O)(CC(O)=O)C([O-])=O is A citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate . It is also related to or classified as citrate(1-) .
The molecule OC(=O)CC(O)(CC([O-])=O)C([O-])=O OC(=O)CC(O)(CC([O-])=O)C([O-])=O is A citrate(2-) that is the conjugate base of 3,4-dicarboxy-3-hydroxybutanoate. It is also related to or classified as citrate(2-) .
The molecule CC([NH3+])C(=O)CCCCCC([O-])=O CC([NH3+])C(=O)CCCCCC([O-])=O is zwitterionic form of 8-amino-7-oxononanoic acid having an anionic carboxy group and a protonated nitrogen. It is also related to or classified as amino-acid zwitterion .
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)COS(=O)(=O)O)O)O)O)O is a glycosylglucose derivative that consists of 6-sulfated beta-D-glucose with a beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate.
The molecule C1(=CC=CC=C1)C[C@H](O)C#N C1(=CC=CC=C1)C[C@H](O)C#N is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin  .
The molecule C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(C)C)N is a tripeptide composed of L-leucine L-alanine, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-alanine and a L-aspartic acid.
The molecule [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](OC(C)=O)[C@H]3O)[C@@]2(C)CO)[C@@H]1O [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](OC(C)=O)[C@H]3O)[C@@]2(C)CO)[C@@H]1O is 3''O-acetylpolygalacin D2. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .
The molecule [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3 [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3 is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of oxotungsten-bis(molybdopterin guanine dinucleotide); major species at pH 7.3. It is also related to or classified as organophosphate oxoanion , W-molybdopterin cofactor .
The molecule C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O is a triterpenoid saponin with gypsogenic acid as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a gypsogenic acid. It derives from a hydride of an oleanane.
The molecule C[C@H](CCCC(C)C)COS(=O)(=O)[O-] is the (R)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex. It is a conjugate base of a (2R)-2,6-dimethylheptyl hydrogen sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl sulfate.
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC(=O)[O-])O)O is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#18, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#18.
The molecule [H][C@@]12CCC[C@@]1(C)C[C@@H](CC[C@@H]2C)C(C)C [H][C@@]12CCC[C@@]1(C)C[C@@H](CC[C@@H]2C)C(C)C is ambrosane. It is also related to or classified as sesquiterpene  . It is also related to or classified as terpenoid fundamental parent .
The molecule NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)I)=O)[O-])[C@@H](O)[C@H]3O NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)I)=O)[O-])[C@@H](O)[C@H]3O is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-iodobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is 4-iodobenzoate . Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion .
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O is an N-acetyl-D-galactosamine having beta-configuration at the anomeric centre. It has the role of epitope . It is also related to or classified as N-acetyl-D-galactosamine  .
The molecule CCCCCCCCCCCC(CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1[NH3+])OP(=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)O is a nucleotide-sugar oxoanion that is the conjugate base of UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine, having an anionic diphosphate function and a protonated primary amino group. It is a conjugate base of an UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine.
The molecule [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@]2(C)CO)[C@@H]1O [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@]2(C)CO)[C@@H]1O is polygalacin D2. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .
The molecule CCCCC/C=C\\C/C=C\\C(/C=C\\CCCCCCC(=O)O)OO is a hydroperoxyicosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 10. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,11Z,14Z)-10-hydroperoxyicosatrienoate.
The molecule C\C=C/CCCCCCCCCCCCC(O)=O C\C=C/CCCCCCCCCCCCC(O)=O is A hexadecenoic acid in which the double bond is located at position 14 and has cis-configuration. It has the role of human metabolite . It is also related to or classified as hexadecenoic acid .
The molecule COc1cc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O COc1cc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O is Isorhapontin. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .
The molecule [H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)c(CC=C(C)C)cc21 [H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)c(CC=C(C)C)cc21 is A member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 2 is substituted by a 3-methylbut-2-en-1-yl group. Its functional parent is 3,6,9-trihydroxypterocarpan . It is also related to or classified as pterocarpans  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  .
The molecule COC1=C(C(=C2C(=C1)C=C(N2)C(=O)NC3=C(C4=CC=CC=C4C(=C3)N)CCCl)OC)OC is an indolecarboxamide obtained by the formal condensation of the carboxy group of 5,6,7-trimethoxyindole-2-carboxylic acid with the 2-amino group of 1-(2-chloroethyl)-2,4-diaminonaphthalene. It has a role as an antineoplastic agent. It is an indolecarboxamide, an aromatic amine, an aromatic ether and an organochlorine compound.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C is N-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1C(CC(C(O1)OC(C)CCCCCCCCCCCCCC(=O)O)O)O is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (15R)-15-hydroxypalmitic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (15R)-15-hydroxypalmitic acid. It is a conjugate acid of an ascr#28(1-).
The molecule OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12 OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12 is A member of the class of indazoles that is 1H-indazole that is substituted at positions 1 and 3 by 2,4-dichlorobenzyl and carboxy groups, respectively. It has the role of antispermatogenic agent . It has the role of geroprotector . It has the role of antineoplastic agent . It has the role of EC 2.7.1.1 (hexokinase) inhibitor . It is also related to or classified as dichlorobenzene  . It is also related to or classified as monocarboxylic acid , indazoles .
The molecule C/C=C(\\C)/C(=O)O[C@H]1[C@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC(=O)C(C)(C)O)OC(=O)C)O)O)C is a limonoid that is the 30-acetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a trichagmalin F, a 2-hydroxyisobutyric acid and a tiglic acid.
The molecule O=C([O-])C([NH3+])CCCNC(NC)=[NH+]C O=C([O-])C([NH3+])CCCNC(NC)=[NH+]C is N(omega),N('omega)-dimethyl-L-argininium(1+). It is a conjugate acid of N(omega),N'(omega)-dimethyl-L-arginine . It is also related to or classified as dimethylargininium(1+) .