mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@]1(O)OC[C@H](O)C1=O</smiles> is A tetrahydrofuranone that is tetrahydrofuran-3-one substituted at positions 2 and 4 by hydroxy groups and at position 2 by a methyl group. It is also related to or classified as diol . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as tetrahydrofuranone.
The molecule <smiles>[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(C)CC)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)C</smiles> is A germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diol . 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, germacranolide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)C(O)O[C@@H]1CO</smiles> is A disaccharide phosphate that is N'-monoacetylchitobiose substituted at position 6' by a phospho group. Its functional parent is beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate acid of N'-monoacetylchitobiose-6'-phosphate(1-). It is also related to or classified as amino disaccharide, disaccharide phosphate.
The molecule <smiles>[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(\C)=C/C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)CC</smiles> is A  germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diol . 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 enoate ester . It is also related to or classified as cyclic ketone, germacranolide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO</smiles> is an organophosphate oxoanion that is the conjugate base of N-monoacetylchitobiose-6-phosphate, obtained by deprotonation of the phosphate OH groups and protonation of the free amino group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@]12CC[C@@](C)(OC(=O)C1=C)[C@@H](O)CCC(C)=CCC[C@](C)(O)[C@H](O)C2</smiles> is Capillolide. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>[H][C@]12NC3=C(N[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)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> is A molybdopterin dinucleotide in which the other nucleobase is guanine and the coordinated molybdenum species is MoO2(OH). It is a conjugate acid of Mo(VI)-molybdopterin guanine dinucleotide(4-). It is also related to or classified as Mo-molybdopterin cofactor, molybdopterin dinucleotide.
The molecule <smiles>[H][C@@]1(CO[C@@H](O[C@@]2([H])CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC[C@@]35O[C@@H](O)[C@]6([C@H](O)C[C@@]43C)[C@H](CC(C)(C)C[C@@]56[H])OC(=O)CCCCC)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@]1([H])OC[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that consists of anagalligenin A substituted by a caproyl group at position 22 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl moiety at position 3 via a glycosidic linkage. It is isolated from the whole plants of Lysimachia capillipes and has been shown to exhibit potent cytotoxicity against human A-2780 cells. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is anagalligenin A. It is also related to or classified as diol . It is also related to or classified as secondary alcohol .   It is also related to or classified as alpha-L-arabinopyranoside . It is also related to or classified as lactol .    It is also related to or classified as hexanoate ester . It is also related to or classified as bridged compound, cyclic ether, triterpenoid saponin, tetrasaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>[H][C@]12NC3=C(N[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)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups and deprotonation of the OH group directly attached to Mo in Mo(VI)-molybdopterin guanine dinucleotide. It is also related to or classified as Mo-molybdopterin cofactor, organophosphate oxoanion.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@H](Cc4c(OC)oc(C)c(C)c4=O)C(=C)CC[C@@]3([H])[C@]1(C)CC[C@@H](O2)C(C)(C)O</smiles> is A diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has the role of metabolite. It has the role of potassium channel blocker.  It is also related to or classified as ketene acetal . It is also related to or classified as diterpenoid . It is also related to or classified as tertiary alcohol . It is also related to or classified as 4-pyranones, organic heterotricyclic compound, cyclic ether.
The molecule <smiles>[H][C@]12NC3=C(N[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)N1C=CC(N)=NC1=O)O2)C(=O)NC(N)=N3</smiles> is A molybdopterin dinucleotide in which the other nucleobase is cytosine and the coordinated molybdenum species is MoO2(OH). It is a conjugate acid of Mo(VI)-molybdopterin cytosine dinucleotide(4-). It is also related to or classified as Mo-molybdopterin cofactor, molybdopterin dinucleotide.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@H](Cc4c(OC)oc(C)c(C)c4=O)C(=C)CC[C@@]3([H])[C@]1(C)C[C@H](O)[C@@H](O2)C(C)(C)O</smiles> is A diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has the role of metabolite. It has the role of potassium channel blocker.  It is also related to or classified as ketene acetal . It is also related to or classified as diterpenoid . 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 4-pyranones, organic heterotricyclic compound, cyclic ether.
The molecule <smiles>[H][C@]12NC3=C(N[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)N1C=CC(N)=NC1=O)O2)C(=O)NC(N)=N3</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups and deprotonation of the OH group directly attached to Mo in Mo(VI)-molybdopterin cytosine dinucleotide. It is also related to or classified as Mo-molybdopterin cofactor, organophosphate oxoanion.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@H](Cc4c(OC)oc(C)c(C)c4=O)C(=C)CC[C@@]3([H])[C@]1(C)CC=CO2</smiles> is A diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has the role of metabolite. It has the role of potassium channel blocker.  It is also related to or classified as ketene acetal . It is also related to or classified as diterpenoid . It is also related to or classified as 4-pyranones, organic heterotricyclic compound, cyclic ether.
The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W-](O)(=O)(=O)S1)[C@@H](COP(O)(O)=O)O2)C(=O)NC(N)=N3</smiles> is A W-molybdopterin cofactor in which the coordinated tungsten species is WO2(OH). It is a conjugate acid of W(VI)O2(OH)-molybdopterin cofactor(4-). It is also related to or classified as W-molybdopterin cofactor.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)O[C@H]1[C@@H](O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCC)O[C@]1([H])[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CCCCCCCCC)CCCCCCCC(C)=O</smiles> is A glycolipid with an unusual non-glycerol aglycone, 10-hydroxynonadecan-2-one that is glycosylated at the C10 hydroxy group by a branched tetrasaccharide residue. It is isolated from the marine sponge Caminus sphaeroconia and exhibits potent activity as an inhibitor of a type III bacterial secretory system. It has the role of metabolite. It has the role of antibacterial agent. It is also related to or classified as beta-D-glucoside . It is also related to or classified as glycolipid . It is also related to or classified as acetate ester . It is also related to or classified as butyrate ester . It is also related to or classified as methyl ketone, tetrasaccharide derivative.
The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W-]([O-])(=O)(=O)S1)[C@@H](COP([O-])([O-])=O)O2)C(=O)NC(N)=N3</smiles> is an organophosphate oxoanion obtained by deprotonation of the OH groups of W(VI)O2(OH)-molybdopterin cofactor. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C)C3</smiles> is Luciduline. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> is A quercetin O-glucoside consisting of quercetin having a beta-D-xylopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyl residue at position 3. It is isolated from the leaves of Camellia japonica and exhibits antioxidant activity. It has the role of metabolite. It has the role of radical scavenger. It is also related to or classified as beta-D-glucoside . It is also related to or classified as trisaccharide derivative, quercetin O-glucoside.
The molecule <smiles>COc1cc(C=CC(=O)CC(O)=O)ccc1O</smiles> is A 3-oxo monocarboxylic acid that is 3-oxopent-4-enoic acid substituted at position 5 by a 4-hydroxy-3-methoxyphenyl group. Its functional parent is cinnamic acid. It is also related to or classified as phenols .   It is also related to or classified as enone . It is also related to or classified as aromatic ether, 3-oxo monocarboxylic acid.
The molecule <smiles>[H][C@]12C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@](O)(CC[C@]3(O)[C@]1([H])CC=C1C[C@@H](O)CC[C@]21C)C(C)=O</smiles> is A 20-oxo steroid that is 17alpha-pregn-5-en-20-one substituted by a benzoyloxy group at position 12 and hydroxy groups at positions 3, 14 and 17 (the 3beta,12beta,14beta stereoisomer). It is isolated from the roots of Calotropis gigantea and displays inhibitory effects towards chronic myelogenous leukemia K562 and human gastric cancer SGC-7901 cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as benzoate ester, 14beta-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-](O)(=O)(=O)S1)[C@@H](COP(O)(O)=O)O2)C(=O)NC(N)=N3</smiles> is an Mo-molybdopterin cofactor in which the coordinated molybdenum species is MoO2(OH). It is a conjugate acid of Mo(VI)O2(OH)-molybdopterin cofactor(4-). It is also related to or classified as Mo-molybdopterin cofactor.
The molecule <smiles>[Na+].CCCCCC\C=C/CCCCCCCCCCCCC#C[C@@H](OS([O-])(=O)=O)C(O)=O</smiles> is an organic sodium salt which is the monosodium salt of callysponginol sulfonic acid A. It is isolated from the marine sponge Callyspongia truncata as a membrane type 1 matrix metalloproteinase (MT1-MMP) inhibitor. It has the role of metabolite. It has the role of matrix metalloproteinase inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-]([O-])(=O)(=O)S1)[C@@H](COP([O-])([O-])=O)O2)C(=O)NC(N)=N3</smiles> is an organophosphate oxoanion obtained by deprotonation of the OH groups of Mo(VI)O2(OH)-molybdopterin cofactor. It is also related to or classified as Mo-molybdopterin cofactor, organophosphate oxoanion.
The molecule <smiles>[H][C@]12CCC(=C)[C@@H](Cc3cc(Br)cc(Br)c3O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC(Cl)C(C)(C)Br</smiles> is A dibromophenol that is 2,4-dibromophenol substituted at position 6 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, 4-bromo-3-chloro-4-methylpentyl group, two methyl groups and a methylidene group at positions 6, 5, 5, 8a and 2 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antimalarial.  It is also related to or classified as organochlorine compound . It is also related to or classified as dibromophenol, carbobicyclic compound.
The molecule <smiles>COc1cc(C=CC(=O)CC([O-])=O)ccc1O</smiles> is A 3-oxo monocarboxylic acid anion that is the conjugate base of feruloylacetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion .
The molecule <smiles>[H][C@]12CCC(=C)[C@@H](Cc3cc(Br)cc(Br)c3O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC(Br)C(C)(C)Cl</smiles> is A dibromophenol that is 2,4-dibromophenol substituted at position 6 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, 3-bromo-4-chloro-4-methylpentyl group, two methyl groups and a methylidene group at positions 6, 5, 5, 8a and 2 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antimalarial.  It is also related to or classified as organochlorine compound . It is also related to or classified as dibromophenol, carbobicyclic compound.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccccc1</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-phenylpropionyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>[H][C@]12CCC(=C)[C@@H](Cc3cc(cc(Br)c3O)C(O)=O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC=C(C)C</smiles> is A monohydroxybenzoic acid that is 3-bromo-4-hydroxybenzoic acid substituted at position 5 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene and a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antimalarial. It is also related to or classified as diterpenoid .   It is also related to or classified as organobromine compound . It is also related to or classified as monohydroxybenzoic acid, carbobicyclic compound.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccccc1</smiles> is A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-phenylpropionic acid. Its functional parent is 3-hydroxy-3-phenylpropionic acid. It is a conjugate acid of 3-hydroxy-3-phenylpropionyl-CoA(4-). It is also related to or classified as 3-hydroxyacyl-CoA .
The molecule <smiles>[H][C@]12CCC(=C)[C@@H](Cc3cc(ccc3O)C(O)=O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC=C(C)C</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene and a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antimalarial. It is also related to or classified as diterpenoid .   It is also related to or classified as organobromine compound . It is also related to or classified as monohydroxybenzoic acid, carbobicyclic compound.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A linear amino pentasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1=CCc2cc(ccc2OC1)C(O)=O</smiles> is an organic heterobicyclic compound that is 2,5-dihydro-1-benzoxepine-7-carboxylic acid substituted by a (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 3. It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antimalarial.  It is also related to or classified as diterpenoid . It is also related to or classified as benzoic acids, organic heterobicyclic compound, cyclic ether.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino pentasaccharide comprising beta-D-glucose at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>[H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC[C@@H]1C(=C)CC[C@H](Br)C1(C)C)C(O)=O</smiles> is A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a 2-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antimalarial.  It is also related to or classified as diterpenoid . It is also related to or classified as organobromine compound . It is also related to or classified as benzoic acids, cyclic ether, dibenzooxepine.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues all linked sequentially (1->4). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC[C@@H]1[C@@](C)(O)CC[C@H](Br)C1(C)C)C(O)=O</smiles> is A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). An isomer of callophycoic acid C, it is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antimalarial.  It is also related to or classified as diterpenoid . It is also related to or classified as tertiary alcohol . It is also related to or classified as organobromine compound . It is also related to or classified as benzoic acids, cyclic ether, dibenzooxepine.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->4) and (1->3). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[H][C@]1(CC[C@]2([H])[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O</smiles> is lucidine B. It is also related to or classified as organonitrogen heterocyclic compound, decahydroquinoline alkaloid, tertiary amino compound.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester obtained by the formal condensation of cholesterol with (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid.
The molecule <smiles>[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-amino(3-hydroxyadamantan-1-yl)acetic acid with the amino group of (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile. Used in its monohydrate form for the treatment of Type II diabetes. It has the role of hypoglycemic agent. It has the role of EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as tertiary alcohol . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as azabicycloalkane, adamantanes.
The molecule <smiles>[H][C@@]12Cc3cc(ccc3OCC1=CC[C@H](Br)[C@@]2(C)CC[C@@H]1[C@@](C)(O)CC[C@H](Br)C1(C)C)C(O)=O</smiles> is A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6a and 7 and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antimalarial.  It is also related to or classified as diterpenoid . It is also related to or classified as tertiary alcohol . It is also related to or classified as organobromine compound . It is also related to or classified as benzoic acids, cyclic ether, dibenzooxepine.