anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C is A triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a  beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-{beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Glcp-(1->3)}-beta-D-Glcp-(1->4)}-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol . It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , cyclic ether , triterpenoid saponin , heptasaccharide derivative , hexacyclic triterpenoid .
The molecule O=C1C2=C(O)C3=C(C4=C(O)C=C(CC(=O)C)C=C4CC3)C=C2C(=O)C=5C1=C(O)C=C(O)C5 O=C1C2=C(O)C3=C(C4=C(O)C=C(CC(=O)C)C=C4CC3)C=C2C(=O)C=5C1=C(O)C=C(O)C5 is Buanquinone. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)O)O)O)O)NC(=O)C)O)O)CO)O)O is an amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and an alpha-D-galactopyranose residue joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
The molecule COP(=O)(NC(C)=O)SC COP(=O)(NC(C)=O)SC is A  phosphoramide that is  methamidophos in which one of the hydrogens is replaced by an acetyl group. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is methamidophos . It is also related to or classified as phosphoramide , organothiophosphate insecticide , organic thiophosphate , mixed diacylamine .
The molecule C1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)C(=O)O)O)O)O)O is a glycosylglucopyranuronic acid consisting of alpha-D-xylosyl and D-glucuronic acid residues joined by a (1->3)-linkage. A repeating structure in glycoproteins. It is a carbohydrate acid and a glycosylglucopyranuronic acid.
The molecule C[C@H]1CC[C@@H]([C@@H]2[C@]1(CCC(=C2)C)O)C(C)C is a carbobicyclic compound that is cis-decalin substituted by a propan-2-yl group at position 1, methyl groups at position 4 and 7, and a hydroxy group at position 4a, and containing a double bond between positions 7 and 8 (the 1R,4S,4aR,8aS diastereoisomer). It is a carbobicyclic compound, a sesquiterpenoid, a tertiary alcohol and a member of octahydronaphthalenes.
The molecule O[C@H]1C=CC=C(/C=C/C(O)=O)[C@H]1O O[C@H]1C=CC=C(/C=C/C(O)=O)[C@H]1O is the (E)-isomer of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid. It is a conjugate acid of (E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate . It is also related to or classified as 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid  .
The molecule OC1C2C3[C@@]([C@](CC3)([C@@H](CCC(=O)NCC(O)=O)C)[H])(CCC2[C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)C OC1C2C3[C@@]([C@](CC3)([C@@H](CCC(=O)NCC(O)=O)C)[H])(CCC2[C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)C is Chenodeoxycholic acid glycine conjugate. It is also related to or classified as bile acid glycine conjugate .
The molecule O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C is Tyromycin A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule [H][C@@]12CC(C)(C)CC[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C [H][C@@]12CC(C)(C)CC[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C is A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 16alpha and 28-positions. It is also related to or classified as pentacyclic triterpenoid .
The molecule C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4C=O)O)C)C is a 3beta-sterol that is zymosterol which carries a formyl group at position 4. It has a role as a Saccharomyces cerevisiae metabolite. It is an aldehyde and a 3beta-sterol. It derives from a zymosterol.
The molecule C/C/1=C\\C[C@@H](/C(=C/C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C)/C)OC(=O)C is a cembrane diterpenoid isolated from Lobophytum michaelae and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cembrane diterpenoid, a gamma-lactone, an epoxide, a macrocycle and an acetate ester.
The molecule CC1=C[C@@H]2[C@@H](CC1)C(=C)CC[C@H]2C(C)C is a member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,4aR,8aR enantiomer). It is a cadinene and a member of octahydronaphthalenes. It is an enantiomer of a (-)-gamma-cadinene.
The molecule CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O is clavulone I. It is also related to or classified as methyl ester  .  It is also related to or classified as acetate ester  . It is also related to or classified as clavulone .
The molecule [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](O)[C@]3([H])O[C@]3(CO)[C@@]12[H] [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](O)[C@]3([H])O[C@]3(CO)[C@@]12[H] is catalpol. It has the role of metabolite . It is also related to or classified as organic molecular entity .
The molecule O=C1C2=C(O)C=3C(=C(C(C)=CC3)C(=O)OC)C=C2C(=O)C=4C1=C(O)C=CC4 O=C1C2=C(O)C=3C(=C(C(C)=CC3)C(=O)OC)C=C2C(=O)C=4C1=C(O)C=CC4 is Resomycin C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule OC[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O OC[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O is A UDP-sugar having beta-L-arabinose as the sugar component. It is a conjugate acid of UDP-beta-L-arabinofuranose(2-) . It is also related to or classified as UDP-sugar  .
The molecule [H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]43C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O [H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]43C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O is A triterpenoid saponin that is composed of primulagenin A having a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia pusilla and exhibits cytotoxic activity against human gliboblastoma U251MG cells. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is primulagenin A . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , tetrasaccharide derivative .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O is a UDP-N-acetyl-D-galactosamine in which the anomeric centre of the galactosamine moiety has alpha-configuration. It has a role as a human metabolite. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine(2-).
The molecule CC(=CCC/C(=C/CC/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC=C(C)C)/C)/C)C is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene.
The molecule CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)CCC(F)(F)F)C(=O)C4=CC=CC=N4)CO CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)CCC(F)(F)F)C(=O)C4=CC=CC=N4)CO is LSM-42179. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C9C1=CC=CC=C1C(=N9)N=C2N3)C1=CC=CC=C14 is a cyclic pentapyrrole derivative that consists of five isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of superphthalocyanines.
The molecule [Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H](O)C1 [Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H](O)C1 is Peonidin 3-arabinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O is a trisaccharide consisting of alpha-L-fucopyranose and beta-D-galactose residues joined by a (1->4) glycosidic bond in which the hydroxy group at position 3 of the galactopyranose ring has been converted into the corresponding beta-D-glucopyranosyl derivative.
The molecule [C@@H]1([C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C)O [C@@H]1([C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C)O is A trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 1beta, 3alpha, and 12alpha. It has the role of bile acid metabolite . It has the role of human urinary metabolite .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as trihydroxy-5beta-cholanic acid , 12alpha-hydroxy steroid , 1-hydroxy steroid .
The molecule CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)O)O is the S-(trans-4-carboxybut-2-enoyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A and an (E)-glutaconic acid. It is a conjugate acid of a trans-4-carboxybut-2-enoyl-CoA(5-).
The molecule CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C is a phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as lauroyl and palmitoyl respectively. It is a phosphatidylcholine 28:0, a dodecanoate ester and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine.
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#26-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COS(=O)(=O)[O-])O)O is the organosulfate oxoanion formed by proton loss from the sulfate group of N-acetyl-6-O-sulfo-D-glucosamine. It is a conjugate base of a N-acetyl-6-O-sulfo-D-glucosamine.
The molecule S(C1C[C@@]2(N([C@](C1)(CC2)[H])C)[H])CC(O[C@H]3[C@]4([C@]5([C@@]([C@H]([C@H](O)[C@@](C3)(C)C=C)C)(CC[C@@H]4C)CCC5=O)[H])C)=O S(C1C[C@@]2(N([C@](C1)(CC2)[H])C)[H])CC(O[C@H]3[C@]4([C@]5([C@@]([C@H]([C@H](O)[C@@](C3)(C)C=C)C)(CC[C@@H]4C)CCC5=O)[H])C)=O is SW219106-1. It is also related to or classified as carboxylic ester  . It is also related to or classified as carbotricyclic compound , cyclic ketone .
The molecule O1C(C(O)C(O)C(O)C1OC2=CC=3OC(CC(=O)C3C=C2)C4=CC=C(OC)C=C4)CO O1C(C(O)C(O)C(O)C1OC2=CC=3OC(CC(=O)C3C=C2)C4=CC=C(OC)C=C4)CO is 4'-O-Methylglucoliquiritigenin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5 is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C is Typhaneoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CCOC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC is a tetramethoxyflavone that is flavone substituted by am ethoxy group at position 4' and methoxy groups at positions 5, 6, 7 and 8. It derives from a flavone.
The molecule S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC)C[C@H](N)C(=O)N[C@H]([C@H](O)\C=C\CCCCCCCCCCCC)CO S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC)C[C@H](N)C(=O)N[C@H]([C@H](O)\C=C\CCCCCCCCCCCC)CO is Cer(d17:1/LTE4). It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .
The molecule COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC)O)O)O)O is a glycosyloxyflavone that is tricin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively. It has a role as a metabolite. It is a cinnamate ester, a monohydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone and a beta-D-glucoside. It derives from a trans-sinapic acid and a 3',5'-di-O-methyltricetin.
The molecule N#CCc1cccs1 N#CCc1cccs1 is A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-thienyl group. Its functional parent is acetonitrile . It is also related to or classified as nitrile  . It is also related to or classified as thiophenes .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(C/C=C\CCCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(C/C=C\CCCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is (Z)-3-oxododec-5-enoyl-CoA(4-). It is also related to or classified as medium-chain 3-oxoacyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .
The molecule C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O)O is a nucleoside 5'-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of uridine 5'-diphosphate (UDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP.
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#26. Its functional parent is oscr#26 . It is a conjugate acid of oscr#26-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 4' and 5' and a beta-D-glucopyranosyloxy group at position 3' respectively. It has a role as a plant metabolite. It is a flavanone glycoside, a tetrahydroxyflavanone, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule CCCCCCCC[C@H](CCCCCCCCC(=O)[O-])O is a hydroxy monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of (R)-10-hydroxyoctadecanoic acid. It is a hydroxy monocarboxylic acid anion, a hydroxy saturated fatty acid anion and a 10-hydroxyoctadecanoate. It derives from an octadecanoate. It is a conjugate base of a (R)-10-hydroxyoctadecanoic acid.
The molecule C(=O)([C@@H](N)CS)N[C@H](C(N[C@H](C(=O)O)CCC(N)=O)=O)CCC(=O)N C(=O)([C@@H](N)CS)N[C@H](C(N[C@H](C(=O)O)CCC(N)=O)=O)CCC(=O)N is A tripeptide composed of one L-cysteine and two L-glutamine acid units joined by peptide linkages. Its functional parent is L-cysteine . Its functional parent is L-glutamine . It is also related to or classified as tripeptide  .
The molecule Cc1ncc(C[n+]2c(C)c(CCOP(O)(=O)OP(O)(O)=O)sc2C(O)CCC(O)=O)c(N)n1 Cc1ncc(C[n+]2c(C)c(CCOP(O)(=O)OP(O)(O)=O)sc2C(O)CCC(O)=O)c(N)n1 is A 1,3-thiazolium cation that is 1,3-thiazol-3-ium substituted by a methyl group at position 4, a (4-amino-2-methylpyrimidin-5-yl)methyl group at position 3, a 3-carboxy-1-hydroxypropyl at position 2 and a 2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl group at position 5. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 1,3-thiazolium cation .
The molecule Cl.CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 Cl.CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 is A hydrochloride resulting from the reaction of equimolar amounts of bromhexine and hydrogen chloride. It is used as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has the role of mucolytic . It is also related to or classified as hydrochloride .
The molecule C[C@H](CCC[C@H](C)C(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any cholestenoic acid.
The molecule [O-]C(C[C@@H](C([O-])=O)CC1=CC=CC=C1)=O [O-]C(C[C@@H](C([O-])=O)CC1=CC=CC=C1)=O is (S)-2-benzylsuccinate. It is also related to or classified as 2-benzylsuccinate(2-)  . It is also related to or classified as dicarboxylic acid dianion  .
The molecule C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(O)=O C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(O)=O is A dipeptide formed from L-threonine and L-serine residues. It has the role of metabolite . Its functional parent is L-threonine . Its functional parent is L-serine . It is also related to or classified as dipeptide  .
The molecule C(N[C@H](C(O)=O)CC(=O)O)(=O)CC1C(=O)NC2=C1C=CC=C2 C(N[C@H](C(O)=O)CC(=O)O)(=O)CC1C(=O)NC2=C1C=CC=C2 is an N-acyl-L-aspartic acid in which the acyl group is specified as 2-oxindole-3-acetyl. It has the role of Brassica napus metabolite . Its functional parent is 2-oxindole-3-acetic acid . It is also related to or classified as N-acyl-L-aspartic acid  . It is also related to or classified as oxindoles .
The molecule O=C1N2C(CCC2)C(=O)NC1C(C)C O=C1N2C(CCC2)C(=O)NC1C(C)C is Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)-. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule [H+].C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F.[Cl-] is a 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine hydrochloride is used in the treatment of various carcinomas, including non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has a role as an immunosuppressive agent, an antiviral drug, an antimetabolite, an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, a radiosensitizing agent and an anticoronaviral agent. It is an organofluorine compound and a hydrochloride. It contains a gemcitabine.
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)[O-] [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)[O-] is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#26, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .
The molecule CC\C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 CC\C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 is A Delta(11)-acyl-CoA having trans-tetradec-11-enoyl as the S-acyl group. Its functional parent is coenzyme A . Its functional parent is trans-11-tetradecenoic acid . It is a conjugate acid of trans-tetradec-11-enoyl-CoA(4-) .  It is also related to or classified as Delta(11)-fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .
The molecule [O-]I(=O)(=O)=O is a monovalent inorganic anion obtained by deprotonation of periodic acid. It is a monovalent inorganic anion and an iodine oxoanion. It is a conjugate base of a periodic acid.
The molecule C([O-])(=O)/C=C/C=1C=C(C(O)=CC1)N C([O-])(=O)/C=C/C=1C=C(C(O)=CC1)N is major microspecies at pH 7.3. It is also related to or classified as aminophenol  . It is also related to or classified as carboxylic acid anion  .
The molecule [H][C@@]12CC[C@H](C)[C@@]3(C[C@@]4(C)C(O3)=C(C)C(=O)C(C([O-])=O)=C4C)[C@@]1(C)CCC(=O)OC2(C)C [H][C@@]12CC[C@H](C)[C@@]3(C[C@@]4(C)C(O3)=C(C)C(=O)C(C([O-])=O)=C4C)[C@@]1(C)CCC(=O)OC2(C)C is A monocarboxylic acid anion that is the conjugate base of asnovolin I resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F is N-[[(3S,9R,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .