anonymous041/ChEBI-Augmented huggingface dataset:
The molecule OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O is A purine 2',3'-dideoxyribonucleoside that is inosine in which the hydroxy groups at both the 2' and the 3' positions on the sugar moiety have been replaced by hydrogen. An antiviral drug, it is used as a medication to treat HIV/AIDS. It has the role of geroprotector . It has the role of antimetabolite . It has the role of antiviral drug . It has the role of HIV-1 reverse transcriptase inhibitor . It has the role of EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor . It is also related to or classified as purine 2',3'-dideoxyribonucleoside .
The molecule C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)CC3)(CC[C@@]2([C@H](O)C1)C)[H])[H])[H] C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)CC3)(CC[C@@]2([C@H](O)C1)C)[H])[H])[H] is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-estradiol 3-glucosiduronic acid.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)C is the trianion resulting from the removal of the three protons from the diphosphate group of all-trans-pentaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-pentaprenyl diphosphate.
The molecule [O-]C(=O)CN(CC([O-])=O)CC([O-])=O [O-]C(=O)CN(CC([O-])=O)CC([O-])=O is A tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of nitrilotriacetic acid. It is also related to or classified as tricarboxylic acid trianion , NTA .
The molecule Oc1ccc2C(=O)[C@H](Cc3ccc(O)c(O)c3)COc2c1 Oc1ccc2C(=O)[C@H](Cc3ccc(O)c(O)c3)COc2c1 is A  homoisoflavonoid that is 2,3-dihydro-4H-1-benzopyran-4-one substituted by a hydroxy group at position 7 and a (3,4-dihydroxyphenyl)methyl group at position 3 respectively (the 3R-stereoiosmer). it has been isolated from Caesalpinia sappan. It has the role of plant metabolite . It is also related to or classified as polyphenol , homoisoflavonoid .
The molecule Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O is A nucleotide-sugar oxoanion that is the conjugate base of N(omega)-(ADP-D-ribosyl)-L-arginine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule C1=CC(=C(C(=C1)O)O)CCC(=O)[O-] is the conjugate base of 3-(2,3-dihydroxyphenyl)propanoic acid. It derives from a propionate. It is a conjugate base of a 3-(2,3-dihydroxyphenyl)propanoic acid.
The molecule O[C@@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1 O[C@@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1 is A  homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4R-stereoisomer). It has been isolated from Caesalpinia sappan. It has the role of plant metabolite . It is also related to or classified as polyphenol , homoisoflavonoid .
The molecule CN(C)CCOC(=O)[C@H](C1=CC=CC=C1)C2(CCCC2)O.Cl is the hydrochloride salt of (R)-cyclopentolate. It is a cyclopentolate hydrochloride and a hydrochloride. It contains a (R)-cyclopentolate. It is an enantiomer of a (S)-cyclopentolate hydrochloride.
The molecule N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O is the pyranose form of D-glucosamine 6-phosphate. It is a conjugate acid of 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate(1-) . It is also related to or classified as D-glucosamine 6-phosphate .
The molecule O[C@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1 O[C@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1 is A homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4S-stereoisomer). It has been isolated from Caesalpinia sappan. It has the role of plant metabolite . It is also related to or classified as polyphenol , homoisoflavonoid .
The molecule CCC(C)NC1=NC(=NC(=N1)NCC)Cl is a diamino-1,3,5-triazine that is N-(butan-2-yl)-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine.
The molecule C\C(CO)=C/CNc1ncnc2n(C[C@H]([NH3+])C([O-])=O)cnc12 C\C(CO)=C/CNc1ncnc2n(C[C@H]([NH3+])C([O-])=O)cnc12 is zwitterionic form of L-lupinic acid having an anionic carboxy group and a protonated nitrogen. It is a conjugate acid of L-lupinate . It is also related to or classified as amino-acid zwitterion .
The molecule C=12C(=CC(O)=CC1)OC[C@]3(C2=C4C(C3)=CC(=O)C(=C4)O)O C=12C(=CC(O)=CC1)OC[C@]3(C2=C4C(C3)=CC(=O)C(=C4)O)O is A organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has the role of antioxidant . It has the role of biological pigment . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It has the role of histological dye . It has the role of EC 3.4.24.24 (gelatinase A) inhibitor . It is also related to or classified as tertiary alcohol  . It is also related to or classified as enol  . It is also related to or classified as phenols  .  It is also related to or classified as quinomethanes  . It is also related to or classified as organic heterotetracyclic compound .
The molecule C[C@H]([NH3+])CC(=O)CC([O-])=O C[C@H]([NH3+])CC(=O)CC([O-])=O is zwitterionic form of (5S)-5-amino-3-oxohexanoic acid. It is also related to or classified as amino-acid zwitterion .
The molecule CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2 is a pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethoxymethyl, isopropyl, and benzyl groups, respectively. A non-nucleoside inhibitor of HIV-1 reverse transcriptase, emivirine was an unsuccessful experimental agent for the treatment of HIV. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It derives from a uracil.
The molecule O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O[C@H]4O[C@@H]([C@H](O)[C@H]([C@@H]4N)O)CN)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CO)O O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O[C@H]4O[C@@H]([C@H](O)[C@H]([C@@H]4N)O)CN)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CO)O is Inosamycin C. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .
The molecule O[C@H]1COc2cc(O)ccc2C1=O O[C@H]1COc2cc(O)ccc2C1=O is (S)-3,7-dihydroxychroman-4-one. It has the role of metabolite . It is also related to or classified as chromones .
The molecule C1(C(NC(C1[NH3+])=O)CC=2C=CC(=CC2)O)(C)C C1(C(NC(C1[NH3+])=O)CC=2C=CC(=CC2)O)(C)C is A primary ammonium ion that is the conjugate acid of  3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one, obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one . It is also related to or classified as primary ammonium ion  .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@H]6O[C@@H]7[C@@H]([C@H]([C@@H](O[C@H]7O[C@H]8[C@H]([C@@H](O[C@H]([C@@H]8O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C)O)C)O)O)C)O)O)NC(=O)C)O)C)O)O)O)O)O is the branched decasaccharide formed when two molecules of the Shigella flexneri O-antigen core pentasaccharide alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc are joined end to end via beta-(1->2) linkages.
The molecule C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O is A precorrin carboxylic acid anion that is the hexaanionic form of precorrin-3B. It is a conjugate acid of precorrin-3B(7-) . It is also related to or classified as precorrin carboxylic acid anion .
The molecule CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC(=N2)[C@@H](C)NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC1=O CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC(=N2)[C@@H](C)NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC1=O is Grassypeptolide G. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .
The molecule C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O is a dTDP-D-fucose in which the anomeric centre of the fucose fragment has alpha-configuration. It derives from an alpha-D-fucose. It is a conjugate acid of a dTDP-alpha-D-fucose(2-).
The molecule CC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC1=N2)C(C)C CC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC1=N2)C(C)C is Grassypeptolide F. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .
The molecule [NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O [NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O is A 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate in which the anomeric centre has alpha-configuration. It is also related to or classified as 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate(1-)  .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OCC is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid with the hydroxy group of ethanol. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
The molecule CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3, 11 and 14 respectively by oxo, hydroxy and methoxy groups. It is found in Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an abietane diterpenoid, a member of phenols, an aromatic ether, a cyclic ketone and a carbotricyclic compound.
The molecule CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O is Dolastatin 12. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .
The molecule Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O is an ADP-aldose having ribose as the aldose fragment. It is a conjugate acid of D-ribofuranosyl-ADP(2-) . It is also related to or classified as ADP-aldose  .
The molecule C[C@H](CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O is a 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (R)-configuration. A synthetic small molecule which was under development for the treatment of type 1 diabetes mellitus. It has a role as an anti-inflammatory agent and an immunomodulator. It is an enantiomer of a (S)-lisofylline.
The molecule [C@H]1(CCCC(O)=O)[C@H](/C=C/C=C/C=C\C\C=C/C=C/[C@@H](CC)O)O1 [C@H]1(CCCC(O)=O)[C@H](/C=C/C=C/C=C\C\C=C/C=C/[C@@H](CC)O)O1 is A polyunsaturated fatty acid consisting of (7E,9E,11Z,14Z,16E)-icosapentaenoic acid carrying additional (18R)-hydroxy and (5S,6S)-epoxy groups. It has the role of human xenobiotic metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as icosanoid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , epoxy fatty acid .
The molecule CCC[C@H]1NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@@H](OC(=O)[C@H]1C)[C@@H](C)CC CCC[C@H]1NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@@H](OC(=O)[C@H]1C)[C@@H](C)CC is Ibu-epidemethoxylyngbyastatin 3. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .
The molecule [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]3O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O)COS(O)(=O)=O [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]3O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O)COS(O)(=O)=O is an amino octasaccharide comprising four D-GlcNS(6S) residues, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is also related to or classified as oligosaccharide sulfate , carbohydrate acid derivative , amino octasaccharide .
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=CC(=NC9=O)N)O is a single-stranded DNA oligonucleotide comprised of one thymidine, one deoxyguanidine and two deoxycytidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGC.
The molecule [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)CO)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)CO)OS(O)(=O)=O)[C@@H]([C@H]3O)NS(O)(=O)=O)CO)O)O1)NS(O)(=O)=O)O)CO [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)CO)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)CO)OS(O)(=O)=O)[C@@H]([C@H]3O)NS(O)(=O)=O)CO)O)O1)NS(O)(=O)=O)O)CO is an amino octasaccharide comprising four D-GlcNS residues, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is also related to or classified as oligosaccharide sulfate , carbohydrate acid derivative , amino octasaccharide .
The molecule CC[C@H]1NC(=O)[C@@]2(C)CSC(=N2)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2)[C@@H](C)O CC[C@H]1NC(=O)[C@@]2(C)CSC(=N2)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2)[C@@H](C)O is Grassypeptolide E. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)OP(=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)/CCC=C(C)C)NC(=O)C)O)O)O is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of an alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol.
The molecule O=C1N2[C@@H](C(=O)N[C@H]1CC3=CC=CC=C3)CCCC2 O=C1N2[C@@H](C(=O)N[C@H]1CC3=CC=CC=C3)CCCC2 is (3S,9aR)-3-benzyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .
The molecule CC[C@H]1NC(=O)[C@@]2(C)CSC(=N2)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2)[C@@H](C)O CC[C@H]1NC(=O)[C@@]2(C)CSC(=N2)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2)[C@@H](C)O is Grassypeptolide D. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .
The molecule C[C@]1(O)c2[nH]c(Cc3[nH]c(\C=C4/N=C(/C=C5\N[C@]11OC(=O)C[C@@]1(C)[C@@H]5CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O C[C@]1(O)c2[nH]c(Cc3[nH]c(\C=C4/N=C(/C=C5\N[C@]11OC(=O)C[C@@]1(C)[C@@H]5CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O is heptacarboxylate anion of precorrin-3B. It is also related to or classified as precorrin carboxylic acid anion .
The molecule CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is a member of thiophenes, an organosulfonic acid, an ether and an aromatic amide.
The molecule CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC(=O)C(=C)C is a bisphenol that is bisphenol A condensed with two molecules of methacrylic acid. It has a role as a metabolite. It is a bisphenol and an enoate ester. It derives from a bisphenol A and a methacrylic acid.
The molecule C(=O)(OC)CCCCCCCCCCCCCCCCC C(=O)(OC)CCCCCCCCCCCCCCCCC is Methyl stearate. It has the role of metabolite . It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as octadecanoate ester  .
The molecule C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)CO)C3=CC(=C(C=C3)O)OC C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)CO)C3=CC(=C(C=C3)O)OC is A guaiacyl lignin that is found in Arabidopsis thaliana. It has the role of plant metabolite . Its functional parent is trans-ferulic acid . Its functional parent is coniferol . It is also related to or classified as guaiacols  . It is also related to or classified as primary alcohol  . It is also related to or classified as 1-benzofurans , guaiacyl lignin , alpha,beta-unsaturated monocarboxylic acid .
The molecule O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C(O)=O O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C(O)=O is A ketoaldonic acid phosphate that is the 6-phospho derivative of 2-dehydro-D-gluconic acid. It has the role of mouse metabolite . Its functional parent is 2-dehydro-D-gluconic acid . It is a conjugate acid of 6-phospho-2-dehydro-D-gluconate(1-) . It is also related to or classified as ketoaldonic acid phosphate .
The molecule C(CCN=C(N)N)CN=C(N)N is a guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions. It is a conjugate base of a 1,4-diguanidiniumylbutane. It derives from a hydride of a butane.
The molecule [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]3OS(O)(=O)=O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O)COS(O)(=O)=O [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]3OS(O)(=O)=O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O)COS(O)(=O)=O is an amino octasaccharide comprising three D-GlcNS(6S) residues, one D-GlcNS(6S) residue, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is also related to or classified as oligosaccharide sulfate , carbohydrate acid derivative , amino octasaccharide .
The molecule CCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCC(=O)OC is Methyl palmitate. It has the role of metabolite . It is also related to or classified as fatty acid methyl ester  .
The molecule COC1=C(C=CC(=C1)[C@H]([C@H](CO)O)O)O is the (-)-(7R,8S)-stereoisomer of guaiacylglycerol. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite.
The molecule [H][C@@]12C[C@]3(C)OC(=O)[C@@](O)([C@@H]3C)[C@]1(O)C(=O)C(C)=C2 [H][C@@]12C[C@]3(C)OC(=O)[C@@](O)([C@@H]3C)[C@]1(O)C(=O)C(C)=C2 is Acremostrictin, rel-. It has the role of metabolite . It is also related to or classified as gamma-lactone  .
The molecule C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O is conjugate base of CDP-N-methylethanolamine having a dianionic diphosphate group and a protonated secondary amino group. It is also related to or classified as organophosphate oxoanion .
The molecule CC1=C(N=CN1)CSCCNC(=NC)NC#N is a member of the class of guanidines that consists of guanidine carrying a methyl substituent at position 1, a cyano group at position 2 and a 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl group at position 3. It is a H2-receptor antagonist that inhibits the production of acid in stomach. It has a role as a H2-receptor antagonist, a P450 inhibitor, an anti-ulcer drug, an analgesic and an adjuvant. It is a member of guanidines, a member of imidazoles, an aliphatic sulfide and a nitrile.
The molecule C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2 C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2 is conjugate acid of tropine arising from protonation of the tertiary amino group. It is a conjugate acid of tropine . It is also related to or classified as ammonium ion derivative .