anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O CC(/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O is A retinal having 2E,4Z,6E,8E-double bond geometry. It has the role of chromophore . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as retinal  .
The molecule CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OCC6=CC=CC=C6)CCN3C is the 3-O-benzyl and 6-myristyl derivative of morphine, for which it is a prodrug. Myrophine is almost invariably used as the hydrochloride. It has a role as a prodrug and an opioid analgesic. It is a benzyl ether and a tetradecanoate ester. It derives from a morphine.
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCCCCCCCCCC is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate).
The molecule COc1ccc(cc1)\C=C1/N(C)C(=O)[C@H](Cc2ccccc2)NC1=O COc1ccc(cc1)\C=C1/N(C)C(=O)[C@H](Cc2ccccc2)NC1=O is Nocazine C. It has the role of metabolite . It is also related to or classified as methoxybenzenes .
The molecule CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC(CNC1=CC=CC=C1)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC is a carboxylic ester that is a modified acyl glycerol with linolenyl and linoleyl entities at C-1 and C-2, respectively; and an anilino moiety at C-3. It derives from a PAP, an alpha-linolenic acid and a linoleic acid.
The molecule C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a member of dihydroisocoumarins, a monosaccharide derivative and a member of phenols. It derives from a hydrangenol.
The molecule COc1ccc(cc1)C=c1c(OC)nc(=Cc2ccccc2)c(=O)n1C COc1ccc(cc1)C=c1c(OC)nc(=Cc2ccccc2)c(=O)n1C is Nocazine B. It has the role of metabolite . It is also related to or classified as aromatic ether , pyrazines .
The molecule CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO)O is an icosanoid anion that is the conjugate base of (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of a (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid.
The molecule C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C is 1-(1,3-benzodioxol-5-yl)-3-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O is A 11alpha-hydroxy steroid that is pregn-4-ene-3,20-dione substituted by a hydroxy group at position 11. Its functional parent is progesterone .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 11alpha-hydroxy steroid , 20-oxo steroid .
The molecule O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](CCC1)O)C)C)CC(C)C O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](CCC1)O)C)C)CC(C)C is Flavichalasine H. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .
The molecule CC1=C(C=CC(=C1)N)N is a diamine in which the two amino groups are substituted into toluene at the 2- and 5-positions. It has a role as an allergen. It derives from a hydride of a toluene.
The molecule COc1ccc(cc1)C=c1nc(OC)c(=Cc2ccc(OC)cc2)n(C)c1=O COc1ccc(cc1)C=c1nc(OC)c(=Cc2ccc(OC)cc2)n(C)c1=O is Nocazine A. It has the role of metabolite . It is also related to or classified as aromatic ether , pyrazines .
The molecule C(CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-])[C@@H](C(=O)[O-])[NH3+] is a peptide anion that is the conjugate base of gamma-Glu-Gln, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Gln.
The molecule [H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)N2C [H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)N2C is the O-debenzoyl analogue of cocaine. It has the role of metabolite . It has the role of analgesic . It has the role of opioid analgesic . It has the role of central nervous system depressant . It has the role of peripheral nervous system drug . It has the role of mouse metabolite . Its functional parent is ecgonine . It is also related to or classified as methyl ester  . It is also related to or classified as tropane alkaloid , tertiary amino compound .
The molecule C1O[C@]21[C@]3([C@]45[C@@]([C@H]([C@@H](C)[C@@]([C@H]4O)(O)OC5)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])C C1O[C@]21[C@]3([C@]45[C@@]([C@H]([C@@H](C)[C@@]([C@H]4O)(O)OC5)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])C is DON-sulfonate 3. Its functional parent is deoxynivalenol . It is also related to or classified as trichothecene  .
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CCC(=O)O)N)O)N is an L-glutamyl ester obtained by formal condensation of the alpha-carboxy group of L-glutamic acid with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-glutamyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule O1C(C(=CC=C1/C(=C/[C@@H](O)C)/C)CC)=O O1C(C(=CC=C1/C(=C/[C@@H](O)C)/C)CC)=O is Nocapyrone G. It has the role of metabolite . It is also related to or classified as 2-pyranones .
The molecule C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C is a sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). It has a role as a plant metabolite, a fragrance and an insect repellent. It is a sesquiterpenoid, an enone and a carbobicyclic compound.
The molecule [H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C [H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C is the 12-dehydro derivative of tetracycline. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines .
The molecule C1CCC2CCCC2C1 C1CCC2CCCC2C1 is an ortho-fused bicyclic hydrocarbon comprising of a cyclohexane ring fused onto a cyclopentane ring. It is also related to or classified as ortho-fused bicyclic hydrocarbon .
The molecule CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN is a fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina. It has a role as an antihypertensive agent, a calcium channel blocker and a vasodilator agent. It is a dihydropyridine, a member of monochlorobenzenes, an ethyl ester, a methyl ester and a primary amino compound.
The molecule O1C(C(=CC=C1/C(=C/CC)/C)C)=O O1C(C(=CC=C1/C(=C/CC)/C)C)=O is Nocapyrone F. It has the role of metabolite . It is also related to or classified as 2-pyranones .
The molecule C1(=C(C=C(C=C1Br)Cl)C(=O)NC(C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl C1(=C(C=C(C=C1Br)Cl)C(=O)NC(C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl is A carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-3-bromo-5-chloro-N-(1-cyclopropylethyl)benzamide. It is also related to or classified as secondary carboxamide  .      It is also related to or classified as organobromine compound  . It is also related to or classified as pyrazoles , bromobenzenes , chloropyridine , cyclopropanes , monochlorobenzenes .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylgalactose derivative.
The molecule OC1CC(N=C1)C([O-])=O OC1CC(N=C1)C([O-])=O is conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 1-pyrrolinecarboxylate .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C is 4-methoxy-N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@]1([C@@H]2C[C@@H]3CC[C@@]2(C=CC1=O)[C@H](C3=C)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)OC)O is a polycyclic cage that is the methyl ester derivative of platencin A3. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a secondary alcohol, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platencin A3.
The molecule O1C(C(=CC=C1/C(=C/CC)/C)CC)=O O1C(C(=CC=C1/C(=C/CC)/C)CC)=O is Nocapyrone E. It has the role of metabolite . It is also related to or classified as 2-pyranones .
The molecule COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12 COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12 is A benzophenanthridine alkaloid comprising dihydrochelirubine carrying a hydroxy substituent at the 12-position. Its functional parent is chelirubine . It is also related to or classified as benzophenanthridine alkaloid .
The molecule CCCC(CC(=O)O)(C(=O)O)O is a dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a propyl group. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a 2-hydroxy carboxylic acid. It derives from a succinic acid.
The molecule O=C(O)[C@@]1(O)[C@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@H](NC)[C@@H](O[C@H]3[C@@](O)(C=O)[C@H](C)O[C@@H]3O[C@@H]4[C@H](O)[C@H](O)[C@H](N=C(N)N)[C@H]([C@@H]4N=C(N)N)O)O[C@H]2CO O=C(O)[C@@]1(O)[C@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@H](NC)[C@@H](O[C@H]3[C@@](O)(C=O)[C@H](C)O[C@@H]3O[C@@H]4[C@H](O)[C@H](O)[C@H](N=C(N)N)[C@H]([C@@H]4N=C(N)N)O)O[C@H]2CO is Ashimycin A. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .
The molecule C\C1=C/CC\C(C)=C/CC(CC1)=C(C)C C\C1=C/CC\C(C)=C/CC(CC1)=C(C)C is A germacrene B with a (1E,4Z)-configuration. It is also related to or classified as germacrene B .
The molecule O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](O)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC=C)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4OC)C)OC)C)C)C)CCCC2 O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](O)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC=C)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4OC)C)OC)C)C)C)CCCC2 is 31-O-demethyl FK506. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .
The molecule C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N is an organic disulfide that is the L-cysteinyl derivative of glutathione. It has a role as a human metabolite. It is a glutathione derivative, an organic disulfide and a dicarboxylic acid monoamide.
The molecule C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C=C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C is a dihydroxy-5beta-cholanic acid that is deoxycholic acid with a double bond at position 6. It has a role as a metabolite. It is a bile acid and a dihydroxy-5beta-cholanic acid. It derives from a deoxycholic acid.
The molecule COc1ccc(CCCc2ccc(O)c(OC)c2)c(O)c1 COc1ccc(CCCc2ccc(O)c(OC)c2)c(O)c1 is A monomethoxybenzene that is 2-methoxyphenol substituted by a 3-(2-hydroxy-4-methoxyphenyl)propyl group at position 4. Isolated from the stems of  Combretum griffithii, it exhibits anticancer activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimycobacterial drug . It has the role of plant metabolite . It is also related to or classified as guaiacols  .
The molecule CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C is lutein. It has the role of plant metabolite . It has the role of food colouring . It is also related to or classified as carotenol .
The molecule C(CCC(=O)OCCO)CC(=O)O is a dicarboxylic acid monoester obtained by the formal condensation of one of the hydroxy groups of ethylene glycol with one of the carboxy groups of adipic acid. It has a role as a human urinary metabolite. It is a hydroxy monocarboxylic acid and a dicarboxylic acid monoester. It derives from an ethylene glycol and an adipic acid.
The molecule [H][C@@]1(CCN2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\C)=C\C [H][C@@]1(CCN2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\C)=C\C is 13-(2-methylcrotonoyloxy)lupanine. Its functional parent is lupanine . It is also related to or classified as organic heterotetracyclic compound .
The molecule C1=CSC(=C1)CC#N is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-thienyl group. It is a nitrile and a member of thiophenes. It derives from an acetonitrile.
The molecule C1=C(C(=O)C=C(C1=O)CCCC=2C=C(C(O)=CC2)OC)OC C1=C(C(=O)C=C(C1=O)CCCC=2C=C(C(O)=CC2)OC)OC is A member of the class of 1,4-benzoquinones that is 1,4-benzoquinone which has been substituted by a methoxy group at position 5 and a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 2. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. 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 1,4-benzoquinones  .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene .
The molecule CC1=C(C(=CC=C1)C)N([C@@H](C)C(=O)OC)C(=O)COC is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the less active S-enantiomer of metalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate and a L-alanine derivative. It is an enantiomer of a metalaxyl-M.
The molecule C1CN1C2=C(C(=O)C(=C(C2=O)NCCO)N3CC3)NCCO is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2 and 5 have been replaced by aziridin-1-yl groups while the hydrogens at positions 3 and 6 have been replaced by (2-hydroxyethyl)amino groups. It has a role as an antineoplastic agent and an alkylating agent. It is a member of aziridines, an enamine, a primary alcohol, a secondary amino compound and a member of 1,4-benzoquinones.
The molecule CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@H]1C)C)OC)C CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@H]1C)C)OC)C is (5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)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)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C is the organophosphate oxoanion of overall charge -3 formed from lipid II [undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine] at pH 7.3. It is a conjugate base of a lipid II.
The molecule COc1ccc(CCCc2cc(O)c(O)cc2OC)cc1OC COc1ccc(CCCc2cc(O)c(O)cc2OC)cc1OC is A member of the class of catechols that is benzene-1,2-diol substituted by a methoxy group at position 5 and a 3-(3,4-dimethoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as dimethoxybenzene .
The molecule O=C1C2=C(O)C3=C([C@@H](C(=O)OC)[C@@](O)(C)CC3)C=C2C(=O)C=4C1=C(O)C=CC4 O=C1C2=C(O)C3=C([C@@H](C(=O)OC)[C@@](O)(C)CC3)C=C2C(=O)C=4C1=C(O)C=CC4 is 7-deoxyauramycinone. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule CCCCC/C=C\\C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O is a HETE anion that is the conjugate base of 13-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a 13-HETE.
The molecule O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO is A glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is also related to or classified as glucotriose .
The molecule CC(CNCC(C)O)O is a secondary amino compound that is diethanolamine substituted by methyl groups at positions 1 and 1'. It is a versatile chemical used in a variety of personal care, cosmetic and industrial products. It has a role as a surfactant, an emulsifier and a buffer. It is a secondary amino compound, a secondary alcohol and an aminodiol. It derives from a 1-aminopropan-2-ol.
The molecule COc1cc(CCCc2ccc(OC)c(O)c2OC)ccc1O COc1cc(CCCc2ccc(OC)c(O)c2OC)ccc1O is A dimethoxybenzene that is 2,6-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 3. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as polyphenol , dimethoxybenzene .
The molecule [H]C(=O)CCCCCCCCC(O)=O [H]C(=O)CCCCCCCCC(O)=O is A capric acid derivative carrying an oxo group at position 10. Its functional parent is decanoic acid . It is a conjugate acid of 10-oxocaprate .   It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as aldehydic acid , oxo monocarboxylic acid , omega-oxo fatty acid .
The molecule CCCCCC/C=C/C=C\\C/C=C\\CCCCC(=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 an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,11E)-octadecatrienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,11E)-octadecatrienoyl-CoA.
The molecule CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is A monocarboxylic acid anion that is the conjugate base of 13-(beta-D-glucosyloxy)docosanoic acid, arising from deprotonation of the carboxy group. Its functional parent is behenate . It is also related to or classified as monocarboxylic acid anion  .
The molecule C[Se]C[C@H](C(=O)O)N is a D-alpha-amino acid compound having methylselanylmethyl as the side-chain. It is a Se-methylselenocysteine and a D-alpha-amino acid. It is a conjugate base of a Se-methyl-D-selenocysteinium. It is a conjugate acid of a Se-methyl-D-selenocysteinate. It is an enantiomer of a Se-methyl-L-selenocysteine.
The molecule CC(C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1 CC(C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1 is A furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylpropanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as furanocoumarin .
The molecule CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)(CCCC2(C)C)C is a diterpenyl phosphate that is the O-diphospho derivative of (5S,9S,10S,13E)-labda-7,13-dien-15-ol. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of a (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate(3-).
The molecule CC(C)CC(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1 CC(C)CC(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1 is A furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 3-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as furanocoumarin .
The molecule CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1 CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1 is an ammonium ion resulting from the protonation of the nitrogen of propafenone. It is a conjugate acid of propafenone . It is also related to or classified as ammonium ion derivative .
The molecule C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC2=CN=CN2)N is a dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-phenylalanine. It derives from a L-histidine and a L-phenylalanine.
The molecule C=1(C(=CC=CC1)N)C(CC([O-])=O)=O C=1(C(=CC=CC1)N)C(CC([O-])=O)=O is A 3-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-aminobenzoylacetic acid; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion  .
The molecule [H]C(=Cc1ccccc1)C([O-])=O [H]C(=Cc1ccccc1)C([O-])=O is A member of the class of cinnamates that results from the deprotonation of the carboxy group of cinnamic acid. It is also related to or classified as phenylpropanoid , cinnamates .
The molecule CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1 CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1 is A furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as furanocoumarin .