mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=C)CCOP(=O)(O)O</smiles> is a monoalkyl phosphate that is isopentenyl alcohol in which the hydroxyl hydrogen is substituted by a phosphate group. It derives from an isopentenyl alcohol. It is a conjugate acid of an isopentenyl phosphate(2-).
The molecule <smiles>C(CCCC)[C@@H]([C@@H](\C=C\[C@H](C/C=C\C/C=C\CCCC(O)=O)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)O</smiles> is A glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a (6S,7R,8E,10S,12Z,15Z)-19-carboxy-6,10-dihydroxynonadeca-8,12,15-trien-7-yl group. It has the role of human xenobiotic metabolite. It is a conjugate acid of 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoate(2-). It is also related to or classified as glutathione conjugate, fatty acid derivative.
The molecule <smiles>[H][C@@]12[C@@H](C[C@@H](C)[C@]3(CC\C(O3)=C/C=O)[C@@]1(C)CCCC2(C)C)OC(C)=O</smiles> is Vitex norditerpenoid 2. It has the role of metabolite. It is also related to or classified as oxolanes.
The molecule <smiles>C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)[O-]</smiles> is a dioxo monocarboxylic acid anion that is the conjugate base of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid.
The molecule <smiles>NC(CCCNC(N)=N)C(O)=O</smiles> is an alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group. It has the role of fundamental metabolite. It is a conjugate acid of argininate.  It is also related to or classified as polar amino acid . It is also related to or classified as alpha-amino acid . It is also related to or classified as guanidines.
The molecule <smiles>C(CCCC)[C@H]1[C@H](\C=C\[C@H](C/C=C\C/C=C\CCCC(O)=O)O)O1</smiles> is A hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an (11S)-hydroxy substituent and a 14S,15S-epoxy group. It has the role of human xenobiotic metabolite. It is a conjugate acid of 11(S)-hydroxy-14(S),15(S)-hepoxilin A3(1-).    It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy fatty acid, hepoxilin, epoxy fatty acid, trienoic fatty acid.
The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@]3(CC\C(O3)=C/C=O)[C@@]1(C)CCCC2(C)C</smiles> is Vitex norditerpenoid 1. It has the role of metabolite. It is also related to or classified as oxolanes.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)OO)OO</smiles> is a docosanoid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>C1(=CC=NC=C1)C(N/N=C(/C([O-])=O)\C)=O.[Ca+2].C1(=CC=NC=C1)C(N/N=C(/C([O-])=O)\C)=O</smiles> is Isoniazid calcium pyruvate. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>CC[C@H](C)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)CCCC(CCCC#C)OC)C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OC</smiles> is Viridamide A. It has the role of metabolite. It is also related to or classified as depsipeptide .
The molecule <smiles>[C@H]1([C@H](C([C@@H]([C@@H](C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is decaanion of 1D-myo-inositol 1,2,3,5,6-pentakisphosphate arising from global deprotonation of the phosphate functions. It is a conjugate base of a 1D-myo-inositol 1,2,3,5,6-pentakisphosphate.
The molecule <smiles>Oc1ccc2[nH]cc(CC([O-])=O)c2c1</smiles> is the indol-3-yl carboxylic acid anion formed by loss of a proton from the carboxy group of (5-hydroxyindol-3-yl)acetic acid; principal microspecies at pH 7.3. It has the role of human metabolite. It is also related to or classified as indol-3-yl carboxylic acid anion.
The molecule <smiles>C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)O2</smiles> is a benzoxazine that is 4H-3,1-benzoxazin-4-one substituted by a phenyl group at position 2. It is a postemergence herbicide used for the control of annual weeds in cereal crops, maize, and rice. It has a role as a herbicide.
The molecule <smiles>CCCCCCC(C)C1OC(=O)[C@H](NC(=O)[C@H](C)NC(=O)\C=C\C(=C)NC(=O)C1CCO)C(C)C</smiles> is A 15-membered cyclodepsipeptide isolated from Streptomyces sp.M1982-63F1. It exhibits moderate activity against Gram-positive bacteria. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antibacterial agent. It is also related to or classified as primary alcohol . It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle .
The molecule <smiles>CNC(=O)[C@@]1(C2=C(C3=C(C4=C(N3C1=O)C=CC(=C4)Cl)OC)NC5=C2C=C(C=C5)Cl)O</smiles> is an organic heteropentacyclic compound that is 7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole substituted by chloro groups at positions 2 and 9, a hydroxy group at position 7, a methoxy group at position 13, a N-methyl carbamyl group at position 7 and an oxo group at position 6 (the 7R stereoisomer). It is isolated from the culture broth of Streptomyces uncialis and exhibits cytotoxicity against human breast cancer MCF- cells. It has a role as an antineoplastic agent. It is an organic heteropentacyclic compound, a lactam, an organochlorine compound, a tertiary alcohol, a cladoniamide and a secondary carboxamide.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)CCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O</smiles> is dianion of S-succinylglutathione having anionic carboxy groups and a protonated primary amino group. It is also related to or classified as tricarboxylic acid dianion.
The molecule <smiles>[H][C@@]12[C@H](Oc3cc(O)cc(c13)[C@@]1([H])[C@@H](Oc3cc(O)cc(c13)[C@@]1([H])[C@@H](Oc3cc(O)cc2c13)c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(O)cc1</smiles> is A nine-membered macrocycle that incorporates three 6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuranyl moieties as part of the cyclic skeleton. It is isolated from Caragana chamlague Lamarck and exhibits significant inhibitory effect towards the enzyme acetylcholinesterase (EC 3.1.1.7). It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is resveratrol.   It is also related to or classified as macrocycle . It is also related to or classified as polyphenol, 1-benzofurans.
The molecule <smiles>CC(C)C[C@@H](C(=O)NO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2</smiles> is the dipeptide obtained by coupling N-benzyloxycarbonyl-L-tyrosine with the hydroxamic acid derivative of L-leucine. It is an inhibitor of the metallo-protease enzyme, pseudolysin (EC 3.4.24.36). It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor.
The molecule <smiles>Cc1c(C([O-])=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O</smiles> is A member of the class of prostaglandins D that is prosta-5,13,17-trien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,13E,15S,17Z-stereoisomer). It has the role of human metabolite. It is a conjugate acid of prostaglandin D3(1-). It is also related to or classified as prostaglandins D .
The molecule <smiles>[H][C@]12C[C@]3([H])[C@@]4(CC1=C)C(=O)C(=O)[C@]1([H])[C@@]5(C)C[C@@H](C[C@@]31[C@]([H])(N(C)C5)[C@@]4([H])C2=O)OC(C)=O</smiles> is Vilmorrianone. It has the role of metabolite. It is also related to or classified as diterpene alkaloid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=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</smiles> is a long-chain fatty acyl-CoA resulting from the formal condensation of the carboxy group of hexadecanoic acid with the thiol group of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA, a palmitoyl bioconjugate, an 11,12-saturated fatty acyl-CoA and a 3-substituted propionyl-CoA. It derives from a coenzyme A, a hexadecanoic acid and a hexadecanoate. It is a conjugate acid of a palmitoyl-CoA(4-).
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is semisynthetic derivative of erythromycin A. It has the role of antibacterial drug. Its functional parent is erythromycin A.   It is also related to or classified as macrolide . It is also related to or classified as erythromycin derivative, semisynthetic derivative.
The molecule <smiles>[H][C@]12Nc3ccccc3[C@@]1([C@@H](O)[C@@]1(SS)N2C(=O)CN(C)C1=O)[C@]12[C@H](O)[C@]34SS[C@](N(C)C3=O)(C(C)=O)C(=O)N4[C@@]1([H])Nc1ccccc21</smiles> is Verticillin G. It has the role of metabolite. It is also related to or classified as pyrroloindole.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is a quercetin O-glucoside in which a glucosyl residue is attached at position 7 of quercetin via a beta-glycosidic linkage. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of flavonols, a tetrahydroxyflavone and a quercetin O-glucoside.
The molecule <smiles>C[C@@](O)(CCO)CC(O)=O</smiles> is the (R)-enantiomer of mevalonic acid. It is a conjugate acid of (R)-mevalonate. It is also related to or classified as 3,5-dihydroxy-3-methylpentanoic acid .
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC(C)=O)O[C@H]1[C@@H](O)CC[C@@]2(C)[C@]1([H])CC[C@@]1([H])[C@]3([H])CC[C@H](C=C)[C@@]3(C)CC[C@]21[H]</smiles> is Verrucoside. It has the role of metabolite. It is also related to or classified as steroid saponin.
The molecule <smiles>C(C=O)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O</smiles> is dianion of 2-deoxy-D-ribose 5-phosphate arising from deprotonation of the phosphate OH groups; major product at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-deoxy-D-ribose 5-phosphate.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)CO)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A nucleotide-alditol having cytidine-5'-diphosphate and glycerol as the nucleotide and alditol components respectively. It is also related to or classified as nucleotide-alditol .
The molecule <smiles>C1=CC=C2N=C\\3C(=C(C(=O)/C3=C/C4=CC=C(C=C4)O)C5=C6C(=NC7=CC=CC=C67)/C(=C\\C8=CC=C(C=C8)O)/C5=O)C2=C1</smiles> is a ring assembly obtained by 1,1'-coupling of two molecules of (3E)-3-[(4-hydroxyphenyl)methylidene]cyclopenta[b]indol-2(3H)-one. A UV-screening molecule produced by many strains of cyanobacteria. It has a role as a biological pigment, a bacterial metabolite and an ultraviolet filter. It is an organic heterotricyclic compound, a polyphenol, an enone, an organonitrogen heterocyclic compound and a ring assembly.
The molecule <smiles>COc1ccc(C\C(=N/O)C(=O)NCCc2c[nH]cn2)cc1Br</smiles> is A  monocarboxylic acid amide that is N-[2-(1H-imidazol-4-yl)ethyl]propanamide substituted by a hydroxyimino group at position 2 and a 3-bromo-4-methoxyphenyl group at position 3. A bromotyrosine derivative isolated from the marine sponge Verongula gigantea, it exhibits histamine-H3 antagonist activity. It has the role of H3-receptor antagonist. It has the role of animal metabolite. It has the role of marine metabolite.  It is also related to or classified as ketoxime .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as imidazoles, monomethoxybenzene, bromobenzenes.
The molecule <smiles>CCCCCCC(=O)OCC</smiles> is the fatty acid ethyl ester of heptanoic acid. It has a role as a metabolite. It derives from a heptanoic acid.
The molecule <smiles>OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A L-glucopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-glucopyranose .
The molecule <smiles>CC(C)[C@H]1NC(=O)c2csc(n2)[C@H](NC(=O)c2nc(oc2C)[C@@H](C)NC(=O)c2csc1n2)[C@@H](C)O</smiles> is an eighteen-membered homodetic cyclic peptide which is isolated from  Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has the role of metabolite. It has the role of antimalarial.    It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide, 1,3-thiazoles, 1,3-oxazoles.
The molecule <smiles>CC(=O)NCP(=O)(O)O</smiles> is a member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (aminomethyl)phosphonic acid. It is a member of acetamides and a member of phosphonic acids. It derives from an (aminomethyl)phosphonic acid. It is a conjugate acid of an (acetamidomethyl)phosphonate(1-).
The molecule <smiles>CC(C)[C@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2nc(oc2C)[C@@H](C)NC(=O)c2csc1n2</smiles> is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has the role of metabolite. It has the role of antimalarial.    It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide, 1,3-thiazoles, 1,3-oxazoles.
The molecule <smiles>C1CNC(=O)/C(=N/O)/CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)C/C(=N\\O)/C(=O)N/C=C/C4=CC(=C(C=C4)Br)OC5=C(C(=C1C=C5)Br)O)Br)O)Br</smiles> is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.
The molecule <smiles>O=C1C(=O)C2=C(O)C=CC=C2C(=C1C3=C(O)C=C(CC)C=C3C(=O)OC)O</smiles> is WS-5995-D. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>O(C[C@H]1O[C@@H](CC1)O)P(O[C@@H]2[C@H](O[C@@H](C2)O)COP(=O)(O)O)(=O)O</smiles> is A 2-deoxyribose bisphosphate that is 2-deoxy-alpha-D-ribofuranose 3,5-bisphosphate in which the phosphate group at position 3 is esterfied by a 2,3-dideoxy-alpha-D-ribofuranos-5-yl group. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as 2-deoxyribose bisphosphate.
The molecule <smiles>[H][C@]12Cc3cc(\C=C\c4cc(O)c(CC=C(C)C)c(O)c4)cc(O)c3O[C@]1(C)C[C@@H](O)[C@@H](O)C2(C)C</smiles> is A stilbenoid derivative isolated from Macaranga alnifolia and Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as stilbenoid, organic heterotricyclic compound, resorcinols, cyclic ether.
The molecule <smiles>CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C</smiles> is a dimethoxyflavanone that is (2S)-(-)-kurarinone in which the hydroxy group at position 2' is replaced by a methoxy group. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxyflavanone, a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-(-)-kurarinone.
The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@@]5([C@](O)(C([C@H](O)C[C@H]5O)(C)C)CC[C@]4(O3)C)C</smiles> is Arisugacin L. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC(C(CCCCCCCCCCCCCCCC)C)=O</smiles> is A methyl-branched fatty acid that is octadecanoic (stearic) acid bearing a methyl substituent at position 2. Its functional parent is octadecanoic acid. It is a conjugate acid of 2-methyloctadecanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>C=1(C(=C(CC=2C(C(=CC(C2)=O)OC)=O)C=C(C)C1)C(OC)=O)O</smiles> is an aromatic ester that is methyl 2-hydroxy-4-methylbenzoate attached to a (6-methoxy-1,4-benzoquinon-2-yl)methyl group at position 6. Isolated from Aspergillus variecolor, it exhibits cytotoxic activity. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as methyl ester . It is also related to or classified as phenols . It is also related to or classified as aromatic ester.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)N)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is a branched twelve-membered oligosaccharide phosphate consisting of one galactose residue, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F653.
The molecule <smiles>COc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12</smiles> is 8-O-methyltetrangulol. Its functional parent is tetrangulol. It is also related to or classified as tetraphenes.
The molecule <smiles>COc1cc(O)cc2C(=O)c3cc(C)c(C(=O)OC[C@@H](O)CO)c(O)c3C(=O)c12</smiles> is an dihydroxyanthraquinone that is 1,6-dihydroxy-9,10-anthraquinone which is substituted by a methoxy group at position 8, a methyl group at position 3 and a [(2S)-2,3-dihydroxypropoxy]carbonyl group at position 2. Isolated from the fungus Aspergillus variecolor, it exhibits cytotoxic activity. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite.  It is also related to or classified as dihydroxyanthraquinone .  It is also related to or classified as phenols . It is also related to or classified as aromatic ether, aromatic ester.
The molecule <smiles>COC1=C(C2=C3[C@@H](CC24C=CC(=O)C=C4)NCCC3=C1)OC</smiles> is an isoquinoline alkaloid with formula C18H19NO3 that is isolated from several species of Stephania. It has a role as a plant metabolite. It is an aromatic ether, a secondary amino compound, an azaspiro compound, an enone, an isoquinoline alkaloid and an organic heterotetracyclic compound.
The molecule <smiles>O(C[C@H]1O[C@@H](C[C@@H]1O)O)P(O[C@@H]2[C@H](O[C@@H](C2)O)COP(=O)(O)O)(=O)O</smiles> is A 2-deoxyribose bisphosphate that is 2-deoxy-alpha-D-ribofuranose 3,5-bisphosphate in which the phosphate group at position 3 is esterfied by a 2-deoxy-alpha-D-ribofuranos-5-yl group. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as 2-deoxyribose bisphosphate.
The molecule <smiles>[NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O</smiles> is an O-phosphonatooxyserine(2-) that is the conjugate base of O-phospho-L-serine. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as O-phosphonatooxyserine(2-) .
The molecule <smiles>[H]C(=O)C1=C/C[C@@]2([H])[C@]3([H])[C@H](CC[C@@]3(C)CC[C@]2(C)C[C@@]2([H])[C@@H](C)CC(=O)[C@@]\12[H])C(C)=C</smiles> is A natural product found in several Aspergillus species. It has the role of chemokine receptor 5 antagonist. It has the role of Aspergillus metabolite.    It is also related to or classified as enal . It is also related to or classified as carbotetracyclic compound, sesterterpenoid, cyclic ketone.
The molecule <smiles>[H+].[H+].[H+].CC/C(=C(\\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O</smiles> is a citrate salt. It has a role as an angiogenesis inhibitor and an anticoronaviral agent. It contains a tamoxifen.
The molecule <smiles>OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=C2C=CC=C3)=C1</smiles> is A xanthene dye that is highly fluorescent, detectable even when present in minute quantities. Used forensically to detect traces of blood, in analytical chemistry as an indicator in silver nitrate titrations and in microscopy. It has the role of radioopaque medium. It has the role of fluorescent dye. Its functional parent is fluorescein (acid form).  It is also related to or classified as gamma-lactone . It is also related to or classified as polyphenol, xanthene dye, oxaspiro compound, organic heteropentacyclic compound, 2-benzofurans.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O)OS(=O)(=O)O</smiles> is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a disaccharide derivative, an oligosaccharide sulfate, a member of sulfamic acids, a monocarboxylic acid and an enol.
The molecule <smiles>COc1cc(ccc1O)C(=O)O[C@H]1[C@H](C(O)=O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@@]4(CC[C@@]32C)C(O)=O)C(C)=C)C1(C)C</smiles> is 3-O-vanillyceanothic acid. It has the role of plant metabolite. Its functional parent is vanillic acid.  It is also related to or classified as phenols . It is also related to or classified as pentacyclic triterpenoid, aromatic ether, dicarboxylic acid.
The molecule <smiles>C[C@@H]1CC[C@@]2([C@]13CCC[C@]3(C=C2C)C)C</smiles> is a tricyclic sesquiterpene that is 1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene bearing four methyl substituents at positions 1, 3a, 4 and 5a. It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene and a carbotricyclic compound.
The molecule <smiles>COC(=O)Cc1c(O)cc(O)cc1OC(=O)c1cc(OC)c(O)c(OC)c1</smiles> is A benzoate ester that is methyl (2,4-dihydroxyphenyl)acetate attached to a (4-hydroxy-3,5-dimethoxybenzoyl)oxy group. Isolated from Vaccinium ashei, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. It is also related to or classified as methyl ester . It is also related to or classified as resorcinols, benzoate ester, dimethoxybenzene.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)OC</smiles> is a member of the class of acetamides that is paracetamol in which the hydrogen of phenolic hydroxy group has been replaced by a methyl group. It is a member of acetamides and an aromatic ether. It derives from a p-anisidine and a paracetamol.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is the dianion resulting from the removal of the two protons from the diphosphate group of beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>Oc1cc(Cc2c(O)c(O)c3oc4c(O)c(Br)cc5ccc2c3c45)cc(Br)c1O</smiles> is Urceolatin. It has the role of metabolite. It is also related to or classified as phenanthrol.