anonymous041/ChEBI-Augmented huggingface dataset:
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](CS)N)O)N is an L-cysteinyl ester obtained by formal condensation of the carboxy group of L-cysteine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-cysteinyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule [H][C@]12CS[C@@H](CCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF)[C@@]1([H])NC(=O)N2 [H][C@]12CS[C@@H](CCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF)[C@@]1([H])NC(=O)N2 is A cell permeable inhibitor for caspase proteases. It has the role of protease inhibitor . It is also related to or classified as tripeptide  .
The molecule O1C(O)[C@H](O)[C@H](OC(C)=O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-] O1C(O)[C@H](O)[C@H](OC(C)=O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-] is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-acetyl-ADP-D-ribose; major species at pH 7.3. Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar oxoanion .
The molecule COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3OC)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3OC)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O is A linear trisaccharide derivative consisting of a 3,6-di-O-methylglucose residue linked to a 2,3-di-O-methylrhamnosyl-(1->2)-3-O-methylrhamnose unit. It is also related to or classified as trisaccharide derivative .
The molecule C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]22CC[C@]1(C)OC2=O C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]22CC[C@]1(C)OC2=O is A triterpenoid saponin based on a ursane-skeleton isolated from the leaves of Rosa laevigata. It has the role of plant metabolite . It is also related to or classified as delta-lactone  .  It is also related to or classified as alpha-L-arabinopyranoside  . It is also related to or classified as terpene lactone , triterpenoid saponin , monosaccharide derivative , hexacyclic triterpenoid .
The molecule CC/C=C\\CC(/C=C/C=C\\CCCCCCCC(=O)O)O is a hydroxyoctadecatrienoic acid that consists of 9Z,11E,15Z-octadecatrienoic acid bearing an additional 13-hydroxy substituent. It is a hydroxy fatty acid and a HOTrE.
The molecule Cc1nnc(-c2ccccc2)c(=O)n1N Cc1nnc(-c2ccccc2)c(=O)n1N is A member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a phenyl group at position 6. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as 1,2,4-triazines .
The molecule [Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1 [Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1 is A pyridinium salt that is 1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium having bromide as the counterion. It is also related to or classified as pyridinium salt , organic bromide salt .
The molecule O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O is an idarate(2-) that is the conjugate base of L-idarate(1-). It is also related to or classified as idarate(2-) .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA.
The molecule Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O is the conjugate base of guanosine 3',5'-cyclic phosphate arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule C[C@H](CC[C@@]1(CC[C@]2(C)C(C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]23C)=C1)C(O)=O)C(C)=O C[C@H](CC[C@@]1(CC[C@]2(C)C(C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]23C)=C1)C(O)=O)C(C)=O is A tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as tetracyclic triterpenoid , triol , oxo monocarboxylic acid , methyl ketone .
The molecule [H][C@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O [H][C@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O is the L-enantiomer of idaric acid. It is a conjugate acid of L-idarate(1-) . It is also related to or classified as idaric acid .
The molecule C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F is a pivalate ester, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug and an antipruritic drug. It derives from a flumethasone.
The molecule [C@@H]12[C@H](O[C@H]([C@@H]1O)N3C=NC4=C3N=C(NC4=O)NC5O[C@H](COP(OP(OC[C@H]6O[C@@H](N7C8=C(C(=NC=N8)N)N=C7)[C@@H]([C@@H]6O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]5O)O)COP([O-])(O2)=O [C@@H]12[C@H](O[C@H]([C@@H]1O)N3C=NC4=C3N=C(NC4=O)NC5O[C@H](COP(OP(OC[C@H]6O[C@@H](N7C8=C(C(=NC=N8)N)N=C7)[C@@H]([C@@H]6O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]5O)O)COP([O-])(O2)=O is major species at pH 7.3. Its functional parent is 3',5'-cyclic GMP(1-) . Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar oxoanion .
The molecule [Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1 [Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1 is 1-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide. It is also related to or classified as pyridinium salt , hydroxypyrimidine , organic bromide salt .
The molecule C[C@@H]1CCC2=C([C@H]1C)C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 C[C@@H]1CCC2=C([C@H]1C)C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 is A  pentacyclic triterpenoid based on a ursane-type nortriterpene skeleton isolated from the leaves of found in Rosa laevigata. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , triol .
The molecule C=1N=CNC1CC(C(=O)O)O C=1N=CNC1CC(C(=O)O)O is A 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It has the role of metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is 2-hydroxypropanoic acid . It is a conjugate acid of 3-(imidazol-5-yl)lactate . It is also related to or classified as imidazoles , 2-hydroxy monocarboxylic acid .
The molecule C[C@@H](C(=O)N[C@H](CCC(=O)NCCCC[C@H](C(=O)[O-])[NH3+])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C is trianion of N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a dicarboxylic acid anion. It is a conjugate base of a N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine.
The molecule [C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])O [C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])O is major species at pH 7.3. Its functional parent is ADP-D-ribose(2-) . Its functional parent is dGTP(4-) . It is also related to or classified as nucleotide-sugar oxoanion .
The molecule COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O is A disaccharide derivative consisting of 2,3-di-O-methyl-alpha-L-rhamnose having a 3,6-di-O-methyl-beta-D-glucosyl residue attached at the 4-position. It is also related to or classified as disaccharide derivative .
The molecule C=12C(=C3C=CC(=CC3=[O+]C1C=C(C=C2)N(CC)CC)N(CC)CC)C4=C(C=C(C=C4)S(=O)(=O)[O-])S([O-])(=O)=O C=12C(=C3C=CC(=CC3=[O+]C1C=C(C=C2)N(CC)CC)N(CC)CC)C4=C(C=C(C=C4)S(=O)(=O)[O-])S([O-])(=O)=O is an anionic fluorescent dye derived from sulforhodamine. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  .
The molecule C[C@H](CCC1=CC2=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)C(C)=O C[C@H](CCC1=CC2=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)C(C)=O is A tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as tetracyclic triterpenoid , triol , methyl ketone .
The molecule C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O is A branched amino tetrasaccharide consisting of three alpha-L-rhamnose residues linked sequentially (1->2) and (1->3) (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the central rhamnose. It is also related to or classified as amino tetrasaccharide .
The molecule CN1C=NC2=C1C(=O)NC(=O)N2C is a dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator. It has a role as an adenosine receptor antagonist, a food component, a plant metabolite, a human blood serum metabolite, a mouse metabolite, a vasodilator agent and a bronchodilator agent.
The molecule C(N[C@H](C(=O)N[C@@H](CC(C)C)C(N[C@H](/C=C/C(OCC)=O)C[C@H]1C(=O)NCC1)=O)C(C)OC(C)(C)C)(OCC2=CC=CC=C2)=O C(N[C@H](C(=O)N[C@@H](CC(C)C)C(N[C@H](/C=C/C(OCC)=O)C[C@H]1C(=O)NCC1)=O)C(C)OC(C)(C)C)(OCC2=CC=CC=C2)=O is Ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate. It has the role of anticoronaviral agent . It is also related to or classified as dipeptide  .
The molecule FCC=O FCC=O is an aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group is replaced by fluorine. It has the role of cardiotoxic agent . Its functional parent is acetaldehyde . It is also related to or classified as aldehyde  . It is also related to or classified as organofluorine compound  .
The molecule CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)C(C)C)[C@@H](C)O)[C@@H](C)O CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)C(C)C)[C@@H](C)O)[C@@H](C)O is Varv E. It has the role of metabolite . It is also related to or classified as polypeptide  .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4 is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCC(=O)N[C@@H](CCO)C(=O)O is an N-acyl-L-amino acid that is the N-heptanoyl derivative of L-homoserine. It is a non-proteinogenic amino acid derivative and a N-acyl-L-amino acid. It derives from a L-homoserine.
The molecule [C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])O [C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])O is major species at pH 7.3. Its functional parent is GTP(4-) . Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar oxoanion .
The molecule COC(CNC(N)=O)C[203Hg]Cl COC(CNC(N)=O)C[203Hg]Cl is chlormerodrin containing the radioactive isotope (203)Hg. It was formerly used as a diagnostic aid in determination of renal function. It has the role of radioactive imaging agent .  It is also related to or classified as chlormerodrin  . It is also related to or classified as isotopically modified compound .
The molecule CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)[C@@H](C)O CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)[C@@H](C)O is Vaby E. It has the role of metabolite . It is also related to or classified as polypeptide  .
The molecule CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2O)OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC(=O)[C@@H](C)CC)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from a (S)-2-methylbutyric acid, an octanoic acid and a jalapinolic acid.
The molecule Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 is A 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyguanosine 5'-monophosphate (dGMP). It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-phosphate(2-)  . It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-)  .
The molecule CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)[C@@H](C)O CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)[C@@H](C)O is Vaby D. It has the role of metabolite . It is also related to or classified as polypeptide  .
The molecule CNCC(O)c1ccc(O)cc1 CNCC(O)c1ccc(O)cc1 is A  phenethylamine alkaloid that is 4-(2-aminoethyl)phenol substituted by a hydroxy group at position 1 and a methyl group at the amino nitrogen. It has the role of alpha-adrenergic agonist . It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as ethanolamines , phenethylamine alkaloid .
The molecule [H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O [H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O is an idarate(2-) that is the  conjugate base of D-idarate(1-). It is also related to or classified as idarate(2-) .
The molecule C1=CC=C(C(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O is a beta-D-glucosiduronic acid that is the glucuronide conjugate of salicyclic acid. It has a role as a metabolite. It is a beta-D-glucosiduronic acid and a member of benzoic acids. It derives from a salicylic acid.
The molecule [C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP([O-])(=O)[O-])O [C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP([O-])(=O)[O-])O is major species at pH 7.3. Its functional parent is 2'-deoxyguanosine 5'-monophosphate(2-) . Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar oxoanion .
The molecule CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O is Vaby C. It has the role of metabolite . It is also related to or classified as polypeptide  .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C is 4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=C2C=CC(=C3)Br)Br)C4=CC=C(C=C4)O)C is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a member of indoles and an organobromine compound.
The molecule [C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP([O-])(=O)[O-])O [C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP([O-])(=O)[O-])O is major species at pH 7.3. Its functional parent is ADP-D-ribose(2-) . Its functional parent is guanosine 5'-monophosphate(2-) . It is also related to or classified as nucleotide-sugar oxoanion .
The molecule NCC(O)c1ccc(O)cc1 NCC(O)c1ccc(O)cc1 is A member of the class of phenylethanolamines that is phenol which is substituted at the para- position by a 2-amino-1-hydroxyethyl group. A biogenic phenylethanolamine which has been found to act as a neurotransmitter, neurohormone or neuromodulator in invertebrates. It has the role of neurotransmitter . It is also related to or classified as phenylethanolamines , tyramines .
The molecule CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)[C@@H](C)O)[C@@H](C)O CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)[C@@H](C)O)[C@@H](C)O is Vaby B. It has the role of metabolite . It is also related to or classified as polypeptide  .