anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(C)[C@@H]1CC=C2[C@@]1(C)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C CC(C)[C@@H]1CC=C2[C@@]1(C)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid .
The molecule C1=CC(=C(C=C1[C@H]([C@@H](C(=O)O)N)O)O)O is a serine derivative that is L-serine substituted at the beta-position by a 3,4-dihydroxyphenyl group. A prodrug for noradrenalone, it is used for treatment of neurogenic orthostatic hypotension It has a role as a prodrug, a vasoconstrictor agent and an antihypertensive agent. It is a catechol and a L-tyrosine derivative.
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)C3=CC=CC=C3 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)C3=CC=CC=C3 is N-[(5S,6R,9S)-8-benzoyl-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 CC(C(O)=O)c1ccc(s1)C(=O)c1ccccc1 CC(C(O)=O)c1ccc(s1)C(=O)c1ccccc1 is an aromatic ketone that is thiophene substituted at C-2 by benzoyl and at C-4 by a 1-carboxyethyl group. It has the role of non-steroidal anti-inflammatory drug . It has the role of drug allergen . It is also related to or classified as monocarboxylic acid , thiophenes , aromatic ketone .
The molecule [Na+].COc1ccc(cc1O)-c1c2c3cc(OC)c(OS([O-])(=O)=O)cc3oc(=O)c2n2ccc3cc(OC)c(OC)cc3c12 [Na+].COc1ccc(cc1O)-c1c2c3cc(OC)c(OS([O-])(=O)=O)cc3oc(=O)c2n2ccc3cc(OC)c(OC)cc3c12 is an organic sodium salt of lamellarin alpha 20-hydrogen sulfate. It is isolated from  an unidentified ascidian (IIC-197) and exhibits inhibitory activity against HIV-1 integrase. It has the role of metabolite . It has the role of HIV-1 integrase inhibitor . It is also related to or classified as organic sodium salt .
The molecule C[C@H](CC/C=C(\\C)/CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C is a tetracyclic triterpenoid that is 5alpha-lanosta-8,24-diene substituted by a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits against herpes simplex virus. It has a role as a metabolite and an anti-HSV-1 agent. It is a tetracyclic triterpenoid, a diketone and a primary alcohol. It derives from a hydride of a lanostane.
The molecule CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCC is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
The molecule CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid .
The molecule CC(CCC1=CC=C(C=C1)O)NCC(C2=CC=C(C=C2)O)O is a secondary amino compound that is 4-(2-amino-1-hydroxyethyl)phenol in which one of the hydrogens attacehd to the nitrogen is replaced by a 4-(p-hydroxyphenyl)butan-2-yl group. It is a polyphenol, a secondary amino compound, a member of benzyl alcohols and a secondary alcohol.
The molecule OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O is the pyranose form of L-talose. It is also related to or classified as L-talose  .
The molecule [H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2 [H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2 is A 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has the role of metabolite . It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor . Its functional parent is D-glyceric acid . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as organobromine compound  . It is also related to or classified as macrocycle  .
The molecule COC1=C(O)C=CC(=C1)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1O COC1=C(O)C=CC(=C1)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1O is A dihydroisorhamnetin that has 2R,3R-configuration. It has the role of plant metabolite . It is also related to or classified as dihydroisorhamnetin  .
The molecule C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O is an N-acylneuraminic acid in which the acyl substituent on nitrogen is glycolyl and which has beta-configuration at the anomeric centre. It has a role as a mammalian metabolite and an antigen.
The molecule C(CO)NCCO is a member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent. It has a role as a human xenobiotic metabolite. It derives from an ethanolamine.
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=CC(=NC6=O)N)O is a single-stranded DNA polynucleotide consisting of a repeating sequence of two thymidine residues and one deoxycytidine residue, with all residues connected by 3'->5' phosphodiester linkages.
The molecule [H][C@]12CS[C@@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([O-])=O)N3C=NC4=C3N=CN=C4N)[C@@]1([H])NC(=O)N2 [H][C@]12CS[C@@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([O-])=O)N3C=NC4=C3N=CN=C4N)[C@@]1([H])NC(=O)N2 is tetraanion of biotinyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .
The molecule CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@H](C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C)OC(C)=O CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@H](C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C)OC(C)=O is A pentacyclic triterpenoid that is rubiarbonol A in which the hydroxy group at position 7 is replaced by an acetyloxy group. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . Its functional parent is rubiarbonol A .   It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triol .
The molecule CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=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 CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=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 the S-phytanoyl derivative of coenzyme A. Its functional parent is coenzyme A . Its functional parent is phytanic acid . It is a conjugate acid of phytanoyl-CoA(4-) . It is also related to or classified as multi-methyl-branched fatty acyl-CoA .
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H](N)C(O)=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H](N)C(O)=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine.   It is also related to or classified as glucosaminoglycan  . It is also related to or classified as N(4)-glycosyl-L-asparagine , glucosamine oligosaccharide .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C is N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]1(CC[C@]2(C)[C@@H](CC[C@H]3C(C)=CC[C@@H](C(C)=C)[C@]3(C)CCC(O)=O)C(=C)CC[C@@]2([H])C1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O [H][C@@]1(CC[C@]2(C)[C@@H](CC[C@H]3C(C)=CC[C@@H](C(C)=C)[C@]3(C)CCC(O)=O)C(=C)CC[C@@]2([H])C1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O is A triterpene glycoside isolated from the fruit peels of Lansium domesticum and has been shown to exhibit inhibitory activity against leukotriene. It has the role of leukotriene antagonist . It has the role of plant metabolite .  It is also related to or classified as N-acetyl-D-glucosaminide  . It is also related to or classified as monocarboxylic acid , triterpenoid saponin .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and tetradecanoyl respectively. It is a phosphatidylcholine 38:0 and a tetradecanoate ester. It derives from a tetracosanoic acid.
The molecule CC\\1(C2=C(C=CC(=C2)S(=O)(=O)[O-])N(/C1=C/C=C/C=C/C3=C4C=CC(=[N+](CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])C=C4OC(=C3)C(C)(C)C)CCCS(=O)(=O)[O-])CCCC(=O)O.[Na+].[Na+].[Na+] is an organic trisodium salt having 2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-734(3-).
The molecule CN1CCN2C(C1)c1ccccc1Cc1cccnc21 CN1CCN2C(C1)c1ccccc1Cc1cccnc21 is mirtazapine. It has the role of oneirogen . It has the role of anxiolytic drug . It has the role of alpha-adrenergic antagonist . It has the role of H1-receptor antagonist . It has the role of histamine antagonist . It has the role of serotonergic antagonist . It is also related to or classified as benzazepine  . It is also related to or classified as tetracyclic antidepressant .
The molecule COc1cc2c(CCNC(C)=O)c[nH]c2cc1O COc1cc2c(CCNC(C)=O)c[nH]c2cc1O is A member of the class of  tryptamines  that is melatonin with a hydroxy group substituent at position 6. It has the role of metabolite . It has the role of mouse metabolite . Its functional parent is melatonin . It is also related to or classified as acetamides , tryptamines .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc.
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)CC(C=C)O [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)CC(C=C)O is A glucosinolate resulting from the removal of a proton from the oxime hydrogen sulfate moiety of xi-progoitrin. Its functional parent is gluconapin(1-) . It is also related to or classified as hydroxy-alkenylglucosinolate .
The molecule C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCC4 C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCC4 is N-[(5S,6S,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]-5-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)C=C(CCC(O)=O)C(C=C3)=C(C)C [H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)C=C(CCC(O)=O)C(C=C3)=C(C)C is A terpene lactone isolated from the stems and roots of Kadsura lancilimba and has been shown to exhibit anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as delta-lactone  . It is also related to or classified as monocarboxylic acid , terpene lactone , tricyclic triterpenoid .
The molecule C1C(=C(C(=O)O1)C2=CC(=CC(=C2)O)O)CC3=CC(=C(C=C3)O)O is a butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 3,4-dihydroxybenzyl group at position 4. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.
The molecule C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O is a natural product found in Actinomadura roseola. It has a role as an antineoplastic agent and a bacterial metabolite. It is an anthracycline, a member of tetracenequinones, a member of p-quinones and an aminoglycoside antibiotic. It is a conjugate base of a daunorubicin(1+). It derives from a hydride of a tetracene.
The molecule [H][C@@]12[C@@H](O)[C@@H](O)C3=C[C@](C)(CC[C@]3(O)[C@@]1(C)[C@H](O)CCC2(C)C)C=C [H][C@@]12[C@@H](O)[C@@H](O)C3=C[C@](C)(CC[C@]3(O)[C@@]1(C)[C@H](O)CCC2(C)C)C=C is Sphaeropsidin F. It has the role of metabolite . It is also related to or classified as tricyclic diterpenoid .
The molecule CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C/C=C/CC=O)O is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,8-dioxooct-5-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,8-dioxooct-5-enoyl-CoA.
The molecule NCCCC(N)C([O-])=O NCCCC(N)C([O-])=O is ornithinate. Its functional parent is valerate . It is also related to or classified as alpha-amino-acid anion .
The molecule OC(CCCC(O)=O)C(O)=O OC(CCCC(O)=O)C(O)=O is an adipic acid derivative having a 2-hydroxy substituent. Its functional parent is adipic acid . It is a conjugate acid of 2-hydroxyadipate(2-) . It is also related to or classified as dicarboxylic fatty acid , 2-hydroxydicarboxylic acid .
The molecule [H][C@@]12CC(=O)O[C@@]11C[C@]34CC[C@]5(C)C(=O)[C@@H](C)[C@@]6([H])[C@]5([H])[C@@](O3)(O[C@@]63C[C@H](C)C(=O)O3)C(O)=C4CC[C@@]1([H])[C@](C)(CO)O2 [H][C@@]12CC(=O)O[C@@]11C[C@]34CC[C@]5(C)C(=O)[C@@H](C)[C@@]6([H])[C@]5([H])[C@@](O3)(O[C@@]63C[C@H](C)C(=O)O3)C(O)=C4CC[C@@]1([H])[C@](C)(CO)O2 is A triterpenoid that is a nortriterpenoid isolated from Schisandra lancifolia and has been shown to exhibit anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as diol  . It is also related to or classified as enol  . It is also related to or classified as triterpenoid  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic ether , oxaspiro compound .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C is 1-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group. It has a role as a fibrin modulating drug, a hematologic agent, an anticoagulant, a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a thienopyridine and a member of monochlorobenzenes.
The molecule N[C@@H](CNC(=O)C(O)=O)C(O)=O N[C@@H](CNC(=O)C(O)=O)C(O)=O is an N(beta)-acyl-L-2,3-diaminopropionic acid in which the acyl group is oxalyl. Its functional parent is propionic acid . It is a conjugate acid of N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-) . It is also related to or classified as N(beta)-acyl-L-2,3-diaminopropionic acid .
The molecule CN\\1C2=CC=CC=C2S/C1=C\\C=C/C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-] is an unsymmetrical C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a To-Pro-3(2+).
The molecule [H][C@@]12C[C@@H](O)C3=C([C@@H](O)C[C@](C)(C=C)[C@@H]3O)[C@@]1(C)CCCC2(C)C [H][C@@]12C[C@@H](O)C3=C([C@@H](O)C[C@](C)(C=C)[C@@H]3O)[C@@]1(C)CCCC2(C)C is Sphaeropsidin E. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CCC(=O)N(CC)C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=C(C=C3)C=CC CCC(=O)N(CC)C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=C(C=C3)C=CC is LSM-38010. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxononadecyl groups respectively. It is a ketone, a member of 2-pyranones and a heteroaryl hydroxy compound.
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[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O is a maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose form. It is a maltotriose trisaccharide and a glucotriose.
The molecule [H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(C)[C@@]1([H])CC[C@@]([H])([C@](C)(O)CO)[C@@]1(CCC(=O)O1)C2)[C@H](C)C(O)=O [H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(C)[C@@]1([H])CC[C@@]([H])([C@](C)(O)CO)[C@@]1(CCC(=O)O1)C2)[C@H](C)C(O)=O is A tetracyclic triterpenoid that is a rearranged pentanortriterpenoid derived from cycloartane. Isolated from the leaves and stem of Schisandra lancifolia, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as diol  .   It is also related to or classified as gamma-lactone  . It is also related to or classified as monocarboxylic acid , tetracyclic triterpenoid , oxaspiro compound .
The molecule [H+].CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N is an organic cation obtained by protonation of neutral red free base. It is a conjugate acid of a neutral red base.
The molecule COC1=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C=C3)O)OC)O)O is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has a role as a plant metabolite.
The molecule [H][C@]12C(C)(C)CCC[C@@]11C(=O)O[C@]2(O)C(=O)C2=C[C@](C)(C[C@@H](O)[C@]12O)C=C [H][C@]12C(C)(C)CCC[C@@]11C(=O)O[C@]2(O)C(=O)C2=C[C@](C)(C[C@@H](O)[C@]12O)C=C is Sphaeropsidin D. It has the role of metabolite . It is also related to or classified as gamma-lactone  .
The molecule C1=CC(=CN=C1)C2=CC(=CC(=O)O2)O is a member of the class of 2-pyranones that is 2H-pyran-2-one which has been substituted at positions 4 and 6 by hydroxy and pyridin-3-yl groups, respectively. It is a member of 2-pyranones and a member of pyridines. It is a conjugate acid of a 2-oxo-6-(pyridin-3-yl)-2H-pyran-4-olate.
The molecule CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O is a N-acylsphingosine in which the ceramide N-acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d41:1). It derives from a tricosanoic acid.
The molecule OC1C=CC=C(C1O)C(O)=O OC1C=CC=C(C1O)C(O)=O is A cyclohexadienecarboxylic acid having the C=C bonds at the 1- and 3-positions, the carboxylic acid at the 1-position and two hydroxy substituents at the 5- and 6-positions. It is a conjugate acid of 2,3-dihydroxy-2,3-dihydrobenzoate . It is also related to or classified as cyclohexadienecarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .
The molecule CCOC1OC(=Cc2cc3C=C(OC)C(=O)C(=O)c3c(O)c12)\C(C)=C\C(C)CC CCOC1OC(=Cc2cc3C=C(OC)C(=O)C(=O)c3c(O)c12)\C(C)=C\C(C)CC is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by an ethoxy group at position 1, hydroxy group at position 10, a methoxy group at position 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has the role of metabolite . It has the role of protease inhibitor .   It is also related to or classified as phenols  .  It is also related to or classified as enol ether  . It is also related to or classified as orthoquinones , organic heterotricyclic compound , isochromenes , cyclic acetal .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)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 is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA.
The molecule CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C is a member of the class of hydroxyisoflavans that is (3R)-3,4-dihydro-2H,2'H-3,6'-bichromene substituted by two methyl groups at positions 2' and 2' and hydroxy groups at positions 5' and 7 respectively. It has a role as a plant metabolite.
The molecule C[C@@H]([C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O is a biopterin that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6. It has a role as a metabolite.
The molecule [H][C@@]12CC(=O)C3=C[C@](C)(CC[C@]3(O)[C@]1(CCCC2(C)C)C(O)=O)C=C [H][C@@]12CC(=O)C3=C[C@](C)(CC[C@]3(O)[C@]1(CCCC2(C)C)C(O)=O)C=C is Sphaeropsidin C. It has the role of metabolite . It is also related to or classified as tricyclic diterpenoid .
The molecule C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O is a carbobicyclic compound that is trans-decalin substituted at positions 2, 4a, and 8 by 2-hydroxypropan-2-yl, methyl and methylidene groups, respectively (the 2R,4aR,8aS-diastereoisomer). It has a role as a volatile oil component. It is a carbobicyclic compound, a tertiary alcohol and a eudesmane sesquiterpenoid.
The molecule S(C1=CC=2C(=O)C3=C(O)C(=CC=C3C(C2[C@@]4([C@@]1(O)C[C@](O)(C)CC4=O)O[C@@H]5O[C@H]([C@@H](O)CC5)C)=O)[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H](C8)O)C)CC7)C)C)C S(C1=CC=2C(=O)C3=C(O)C(=CC=C3C(C2[C@@]4([C@@]1(O)C[C@](O)(C)CC4=O)O[C@@H]5O[C@H]([C@@H](O)CC5)C)=O)[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H](C8)O)C)CC7)C)C)C is Urdamycin E.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .