anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC1=CC(=O)C(O)=C(O)C1=O CC1=CC(=O)C(O)=C(O)C1=O is 2,3-dihydroxy-5-methyl-1,4-benzoquinone. Its functional parent is 2-hydroxy-5-methylquinone . It is also related to or classified as 1,4-benzoquinones  .
The molecule [C@H]1(C2=C(O[C@@H]([C@]1(O)C)CCCCCCC)O[C@@H](C2=O)C)O [C@H]1(C2=C(O[C@@H]([C@]1(O)C)CCCCCCC)O[C@@H](C2=O)C)O is A furopyran that is 5,6-dihydro-4H-furo[2,3-b]pyran-3(2H)-one which is substituted by hydroxy groups at positions 4 and 5, methyl groups at positions 2 and 5, and a heptyl group at position 6 (the 2R,4R,5S,6R stereoisomer). Isolated from the mangrove fungus Aigialus parvus BCC 5311 and from Phaeoacremonium sp., an endophytic fungus from Senna spectabilis. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as ketene acetal  . 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 cyclic ketone , furopyran .
The molecule COC1=C(C=C(F)C=C1)C(=O)NCC1=CC=C(C=C1)C1=NN([C@@H](C)C(F)(F)F)C(N)=C1C(N)=O COC1=C(C=C(F)C=C1)C(=O)NCC1=CC=C(C=C1)C1=NN([C@@H](C)C(F)(F)F)C(N)=C1C(N)=O is A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-fluoro-2-methoxybenzoic acid with the amino group of 5-amino-3-[4-(aminomethyl)phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide. It is a BTK inhibitor used for the treatment of adult patients with chronic lymphocytic leukemia or small lymphocytic lymphoma. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as organofluorine compound  . It is also related to or classified as benzamides , monomethoxybenzene , pyrazoles , primary amino compound .
The molecule CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C is an O-acylcarnitine having (13Z,16Z)-docosadienoyl 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 OC(=O)\C(=C\CC)\C OC(=O)\C(=C\CC)\C is 2-Methyl-2-pentenoic acid. It is a conjugate acid of 2-methyl-(2E)-pentenoate(1-) . It is also related to or classified as methyl-branched fatty acid .
The molecule C=1[C@@]2([C@@]3(CC[C@@]/4([C@@]([C@]3(C([C@H]([C@]2([C@@H](C(C1)=O)C)[H])OC(=O)C)=O)C)(C[C@@H](\C4=C(\CCC=C(C)C)/C(=O)O)OC(=O)C)C)[H])[H])C C=1[C@@]2([C@@]3(CC[C@@]/4([C@@]([C@]3(C([C@H]([C@]2([C@@H](C(C1)=O)C)[H])OC(=O)C)=O)C)(C[C@@H](\C4=C(\CCC=C(C)C)/C(=O)O)OC(=O)C)C)[H])[H])C is A steroid C-21 acid having a 29-nordammarane skeleton substituted with an acetoxy group at C-16 and oxo groups at C-3 and -7, with double bonds at C-1, -17(20) and -24. It has the role of mycotoxin . It has the role of antibacterial agent . It has the role of fungal metabolite . It is a conjugate acid of helvolate . It is also related to or classified as 3-oxo-Delta(1) steroid  .  It is also related to or classified as acetate ester  . It is also related to or classified as monocarboxylic acid , steroid acid .
The molecule 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)C 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)C is N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-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 CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)C is a synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N(2)-acetyl-L-glutaminyl, L-glutaminyl, L-alpha-glutamyl, L-glutaminyl, L-glutaminyl, L-phenylalanyl, L-lysyl, L-arginyl, L-alpha-glutamyl, L-leucyl, L-arginyl, L-asparaginyl, L-leucyl, L-prolyl, L-glutaminyl, L-glutaminyl and L-lysinamide residues coupled in sequence.
The molecule C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)N=N2)[C@H](C)CO C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)N=N2)[C@H](C)CO is 2-fluoro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C=1[C@@]2([C@@]3(CC[C@@]/4([C@@]([C@]3(C([C@H]([C@]2([C@@H](C(C1)=O)C)[H])OC(=O)C)=O)C)(C[C@@H](\C4=C(\CCC=C(C)C)/C(=O)OC)OC(=O)C)C)[H])[H])C C=1[C@@]2([C@@]3(CC[C@@]/4([C@@]([C@]3(C([C@H]([C@]2([C@@H](C(C1)=O)C)[H])OC(=O)C)=O)C)(C[C@@H](\C4=C(\CCC=C(C)C)/C(=O)OC)OC(=O)C)C)[H])[H])C is A methyl ester resulting from the formal condensation of the carboxy group of helvolic acid with methanol. Isolated from the fermentation of endophytic fungus Fusarium sp. in Ficus carica leaves. It has the role of antibacterial agent . It has the role of antifungal agent . It has the role of fungal metabolite . Its functional parent is helvolic acid . It is also related to or classified as 3-oxo-Delta(1) steroid  . It is also related to or classified as methyl ester  . It is also related to or classified as acetate ester  .
The molecule [NH3+]CP(=O)([O-])[O-] [NH3+]CP(=O)([O-])[O-] is an organophosphate oxoanion that is the conjugate base of aminomethylphosphonic acid, obtained by deprotonation of the phosphonic acid group and protonation of the amino group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule [O-]C(=O)\C(=C\CC)\C [O-]C(=O)\C(=C\CC)\C is 2-methyl-(2E)-pentenoate(1-). Its functional parent is propionate . It is also related to or classified as methyl-branched fatty acid anion .
The molecule C(C(C(=O)NCC(=O)[O-])[NH3+])SSCC(C(=O)NCC(=O)[O-])[NH3+] is a peptide zwitterion obtained by transfer of two protons from the carboxy to the amino groups of Cys-Gly disulfide; major species at pH 7.3. It is a tautomer of a Cys-Gly disulfide.
The molecule NC(=[NH2+])NCC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O NC(=[NH2+])NCC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O is zwitterionic form of amidinoproclavaminic acid. It is also related to or classified as zwitterion  .
The molecule C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC3=CC=CC=C3)[C@H](C)CO C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC3=CC=CC=C3)[C@H](C)CO is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H](C(NC1=CC=CC=C1C(N[C@H](CCS)O)=O)=O)N C[C@H](C(NC1=CC=CC=C1C(N[C@H](CCS)O)=O)=O)N is A member of the class of benzamides that is 2-aminobenzoic acid in which the hydrogen atom of the carboxy group has been substituted by a [(1S)-1-hydroxy-3-mercaptopropyl]nitrilo group and in which one of the the hydrogens of the amino group has been substituted by a (2R)-2-aminopropanoyl group. It is a metabolite isolated from the endophytic fungus, Fusarium chlamydosporium. It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of fungal metabolite . Its functional parent is D-alanine . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as thiol  . It is also related to or classified as benzamides , organic hydroxy compound , primary amino compound .
The molecule CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O is a penicillin antibiotic carrying a 5-methyl-3-phenylisoxazole-4-carboxamide group at position 6beta. It has a role as an antibacterial agent and an antibacterial drug. It is a conjugate acid of an oxacillin(1-).
The molecule [H]C(C)=C([H])SC([H])=C([H])C [H]C(C)=C([H])SC([H])=C([H])C is an organic sulfide that is hydrogen sulfide substituted by two prop-1-en-1-yl groups. It is a volatile constituent found in garlic and onions. It has the role of volatile oil component . It has the role of flavouring agent . It is also related to or classified as organic sulfide  . It is also related to or classified as olefinic compound .
The molecule C([O-])([C@](O)(C(=O)COP([O-])([O-])=O)CO)=O C([O-])([C@](O)(C(=O)COP([O-])([O-])=O)CO)=O is major microspecies at pH 7.3. It is also related to or classified as 3-oxoisoapionate 4-phosphate(3-)  .
The molecule C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3CCCC3)[C@@H](C)CO C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3CCCC3)[C@@H](C)CO is (8S,9R)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O is an organosulfonic acid comprising stilbene having 4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino groups at the 4 and 4'-positions and sulfo groups at the 2- and 2'-positions. It has a role as a fluorochrome. It is an organosulfonic acid and a member of 1,3,5-triazines. It is a conjugate acid of a 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate. It derives from a hydride of a stilbene.
The molecule S(OC=1C=C(C2OC=3C(C(=O)C2)=C(O)C=C(O)C3)C=CC1OC)(O)(=O)=O S(OC=1C=C(C2OC=3C(C(=O)C2)=C(O)C=C(O)C3)C=CC1OC)(O)(=O)=O is hesperetin 3'-O-sulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule N1C(N=C2C(C1=O)=NC=C(N2C[C@@H]([C@@H]([C@@H](C)O)O)O)C)=O N1C(N=C2C(C1=O)=NC=C(N2C[C@@H]([C@@H]([C@@H](C)O)O)O)C)=O is A pteridine that is lumazine substituted with a 1,5-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). Its functional parent is ribitol . Its functional parent is lumazine . It is also related to or classified as pteridines .
The molecule Cn1c(=O)ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1=O Cn1c(=O)ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1=O is A pyrimidine ribonucleoside 5'-monophosphate having 3-methyluracil as the nucleobase. Its functional parent is uridine 5'-monophosphate . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate .
The molecule C([O-])(C(O)(C(=O)COP([O-])([O-])=O)CO)=O C([O-])(C(O)(C(=O)COP([O-])([O-])=O)CO)=O is major microspecies at pH 7.3. Its functional parent is 3-oxoisoapionate . It is also related to or classified as hydroxy monocarboxylic acid anion , phosphoric ester .
The molecule OCC(=O)CC(=O)C([O-])=O OCC(=O)CC(=O)C([O-])=O is A hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxy-2,4-dioxopentanoic acid. It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule O[C@]12C34[C@@]5(C[C@](C4N(C[C@@]5(CCC3O)C)CC)([C@]6(O)C1C(O)[C@](C2)([C@@H](OC)C6)[H])[H])[H] O[C@]12C34[C@@]5(C[C@](C4N(C[C@@]5(CCC3O)C)CC)([C@]6(O)C1C(O)[C@](C2)([C@@H](OC)C6)[H])[H])[H] is Karacolidine. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 10-hydroxydecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 10-hydroxycapric acid.
The molecule N1C([C@H](NC([C@H](NC([C@H](NC(C(NC(C[C@H](OC([C@H](NC([C@H]1CC=2C=CC(=CC2)O)=O)[C@H](CC)C)=O)[C@H](CCCCCCCCCCC)C)=O)[C@H](C)O)=O)C)=O)C)=O)CCC(N)=O)=O N1C([C@H](NC([C@H](NC([C@H](NC(C(NC(C[C@H](OC([C@H](NC([C@H]1CC=2C=CC(=CC2)O)=O)[C@H](CC)C)=O)[C@H](CCCCCCCCCCC)C)=O)[C@H](C)O)=O)C)=O)C)=O)CCC(N)=O)=O is fusaripeptide A. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as heterodetic cyclic peptide .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C is (4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)([O-])[O-] is the dianion obtained by removal of two protons from the phosphonic acid group of cidofovir. It is a pyrimidone and an organophosphonate oxoanion. It is a conjugate base of a member of cidofovir anhydrous and a cidofovir(1-).
The molecule O=C(OCCC1=CC=C(O)C=C1)CCC(=O)[C@@H](O)C O=C(OCCC1=CC=C(O)C=C1)CCC(=O)[C@@H](O)C is Trichodenol B. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .
The molecule C([O-])([C@](O)(C(=O)CO)CO)=O C([O-])([C@](O)(C(=O)CO)CO)=O is major microspecies at pH 7.3. It is also related to or classified as 3-oxoisoapionate  .
The molecule O[C@H]1[C@H](O)[C@@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O O[C@H]1[C@H](O)[C@@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O is A D-fructofuranose 1,6-bisphosphate(4-) that is the conjugate base of beta-D-fructofuranose 1,6-bisphosphate. Its functional parent is beta-D-fructofuranose . It is also related to or classified as D-fructofuranose 1,6-bisphosphate(4-)  .
The molecule C[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O is a deoxytalose that is alpha-D-talopyranose in which the hydroxy goroup at position 6 has been replaced by a hydrogen.
The molecule C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@@H](C)CO C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@@H](C)CO is 3-(2,4-dimethoxyphenyl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O([C@@H]1O[C@@H]([C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]1NC(=O)C)CO)[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3O)CO[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO O([C@@H]1O[C@@H]([C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]1NC(=O)C)CO)[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3O)CO[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO is A branched amino pentasaccharide that is D-galactopyranose which has been glycosylated at positions 3 and 6 by 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups. It is also related to or classified as amino pentasaccharide .
The molecule CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C is a tetracyclic triterpenoid that is 25,26,27-trinorlanost-8-en-24-oic acid substituted by hydroxy groups at positions 3 and 7 and oxo groups at positions 11 and 15 respectively (the 3beta,5alpha,7beta stereoisomer). Isolated from the fruiting bodies of Ganoderma lucidum, it exhibits cytotoxicity against tumour cells. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antineoplastic agent. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a dioxo monocarboxylic acid and a secondary alcohol.
The molecule [H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2 [H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2 is A homodetic bicyclic heptapeptide having a sulfide bridge. It is also related to or classified as homodetic cyclic peptide .
The molecule CC1=CC(=O)CC([C@@]1(/C=C/C(=C\\C(=O)O)/C)O)(C)C is the (1'R)-(-) enantiomer of abscisic acid, which does not occur naturally. It has a role as a plant hormone. It is an enantiomer of a (+)-abscisic acid.
The molecule CC1=CC2=C(N=CN=C2S1)NC3CCCCC3 CC1=CC2=C(N=CN=C2S1)NC3CCCCC3 is N-cyclohexyl-6-methyl-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule CCCCCCCCCCCCCCC(=O)[O-] is a straight-chain, saturated fatty acid anion resulting from the deprotonation of the carboxy group of pentadecanoic acid. It is the major species at pH 7.3. It has a role as an animal metabolite and a plant metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 15:0. It is a conjugate base of a pentadecanoic acid.
The molecule C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4 C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4 is N-[(5R,6S,9S)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@]1([C@@H](COP(=O)(OP(=O)(O1)O)O)O)CO is a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2-C-methyl-D-erythritol 2,4-cyclic diphosphate(2-).
The molecule OP([O-])(=O)CNCC([O-])=O OP([O-])(=O)CNCC([O-])=O is an organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups of glyphosate. It is also related to or classified as organophosphate oxoanion .
The molecule ClC1=C(C=2C(=O)C3=C(OC2)C=C(O)C=C3)C=CC(Cl)=C1 ClC1=C(C=2C(=O)C3=C(OC2)C=C(O)C=C3)C=CC(Cl)=C1 is A member of the class of 7-hydroxyisoflavones that is 3-phenyl-4H-chromen-4-one which is substituted by a hydroxy group at position 7 and chloro groups at positions 2' and 4'. It is a SIRT1 activator. It is also related to or classified as dichlorobenzene  . It is also related to or classified as 7-hydroxyisoflavones  .
The molecule CNC1=CC2=C(C=C1)C=C3C=CC(=[NH+]C)C=C3O2 is an iminium ion obtained by protonation of the imino group of acridine red free base. It is a conjugate acid of an acridine red 3B free base.
The molecule CN(CC1=C(C=CC=C1Cl)Cl)C(CC2=CC3=C(C=C2)N=C(C=C3)C4=C(C=CC=C4Cl)Cl)C(=O)OC is a non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine. It is a member of quinolines, an alpha-amino acid ester, a dichlorobenzene, a methyl ester, a non-proteinogenic amino acid derivative and a tertiary amino compound. It derives from a N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine.
The molecule C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCC3 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCC3 is N-[(5R,6R,9S)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-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 COC1=CC=CC(=C1O)C=O is a member of the class of benzaldehydes that is salicylaldehyde substituted by a methoxy group at position 3. It has a role as an antimutagen and a plant metabolite. It is a member of benzaldehydes and a member of guaiacols. It derives from a salicylaldehyde.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3 is 2,2,2-trifluoro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C is 4-chloro-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC(=C(C=C1CCN)O)OS(=O)(=O)O is an aryl sulfate that is dopamine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group. It has a role as a human blood serum metabolite and a human urinary metabolite. It is an aryl sulfate, a member of phenols and a primary amino compound. It derives from a dopamine. It is a tautomer of a dopamine 4-O-sulfate zwitterion.
The molecule C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=O is a tetracyclic triterpenoid that is lanost-8-ene carrying hydroxy and oxo substituents at positions 3beta and 30 respectively. It has a role as a human metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a steroid aldehyde. It derives from a hydride of a lanostane.
The molecule S1C(=N[C@H](C1)C(=O)O)C2=C(O)C=CC=C2 S1C(=N[C@H](C1)C(=O)O)C2=C(O)C=CC=C2 is (+)-(S)-Dihydroaeruginoic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O=C([O-])C[NH2+]CP(=O)(O)[O-] O=C([O-])C[NH2+]CP(=O)(O)[O-] is an organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups as well as protonation of the amino group of glyphosate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of glyphosate(2-) . It is also related to or classified as organophosphate oxoanion .
The molecule CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=CS3 CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=CS3 is 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(thiophen-2-ylthio)methyl]-3-indolecarboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .