The molecule <smiles>C[C@]12CC[C@H]([C@]([C@@H]1[C@H](C[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)CO)O</smiles> is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 3, 6 and 24 (the 3alpha,6alpha stereoisomer). Isolated from Salvia santolinifolia, it exhibits inhibitory activity against cholinesterase. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triol. It derives from a hydride of an ursane.


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3O[C@@H]([C@@H](O)CC3=C(O)C2)C4=CC(O)=C(O)C=C4)C</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3O[C@@H]([C@@H](O)CC3=C(O)C2)C4=CC(O)=C(O)C=C4)C</smiles> is Catechin 7-O-alpha-L-rhamnopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)CCC1=CC(=C(C=C1)O)OC</smiles> is a ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at positions 3 and 4 by methoxy and hydroxy groups respectively. The major pungent component in ginger. It has a role as an antioxidant, an anti-inflammatory agent, a radiation protective agent, an antiemetic, a flavouring agent and a fragrance. It is a member of phenols, a ketone and a monomethoxybenzene.


The molecule <smiles>C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A member of the class of  tertiary phosphines that is phosphane in which the three hydrogens are replaced by phenyl groups. It has the role of reducing agent . It is also related to or classified as benzenes , tertiary phosphine .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7S,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 <smiles>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=CNC3=CC=CC=C32)C4=CC=C(C=C4)O)C</smiles> 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 member of phenols, a cyclodepsipeptide and a member of indoles.


The molecule <smiles>C1(=CNC2=C1C=CC=C2)C([C@@H](C(=O)O)N)O</smiles> <smiles>C1(=CNC2=C1C=CC=C2)C([C@@H](C(=O)O)N)O</smiles> is A hydroxy-L-tryptophan which carries a hydroxy group at position 3. It is also related to or classified as hydroxy-L-tryptophan , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1C[C@H]([C@@H](C1)OCP(=O)(O)O)N2C=CC(=O)NC2=O</smiles> is a phosphonic acid consisting of 1-cyclopentyluracil having a phosphomethoxy group at position 2 on the cyclopentyl ring with (1R,2R)-trans-stereochemistry. It derives from a uracil and a phosphonic acid.


The molecule <smiles>CCOC(=O)CN(CC1=C(C=CS1)C)C(=O)NC2=CC(=CC=C2)OC</smiles> <smiles>CCOC(=O)CN(CC1=C(C=CS1)C)C(=O)NC2=CC(=CC=C2)OC</smiles> is 2-[[(3-methoxyanilino)-oxomethyl]-[(3-methyl-2-thiophenyl)methyl]amino]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N</smiles> is a diadenosyl hexaphosphate in which the two adenosin-5'-yl groups are attached at the P(1) and P(6) positions. It has a role as a vasoconstrictor agent. It is a conjugate acid of a P(1),P(6)-bis(5'-adenosyl)hexaphosphate(6-).


The molecule <smiles>CC1(C)Oc2ccc([C@@H]3COc4cc(O)ccc4C3)c(O)c2C=C1</smiles> <smiles>CC1(C)Oc2ccc([C@@H]3COc4cc(O)ccc4C3)c(O)c2C=C1</smiles> is A member of the class of  hydroxyisoflavans that is (3R)-3,4-dihydro-2H,2'H-3,6'-bichromene substituted by two methyl groups at positions 2' and 2' and hydroxy groups at positions 5' and 7 respectively. It has the role of plant metabolite . It is also related to or classified as hydroxyisoflavans .


The molecule <smiles>O(C1=C(O)C(=CC(=C1)OC)CCCCCCCCCCCCCCCCC)C</smiles> <smiles>O(C1=C(O)C(=CC(=C1)OC)CCCCCCCCCCCCCCCCC)C</smiles> is Phaffiaol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCC)C/C(/C)=C/C#N</smiles> <smiles>O(C(=O)CCCCCCCCCCCCCCC)C/C(/C)=C/C#N</smiles> is Type III cyanolipid 16:0 ester. It is also related to or classified as nitrile  . It is also related to or classified as fatty acid ester  .


The molecule <smiles>C[C@H](O)[C@@H]1NC(=O)[C@@H]2Cc3c[n+](C[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC1=O)[C@@H](O)\C=C(C)\C=C\c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)c1ccc(Br)cc1)C(=O)NC[C@@H](O)C(=O)N[C@@H](CCCC(=O)N2)C([O-])=O)cn3[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@H](O)[C@@H]1NC(=O)[C@@H]2Cc3c[n+](C[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC1=O)[C@@H](O)\C=C(C)\C=C\c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)c1ccc(Br)cc1)C(=O)NC[C@@H](O)C(=O)N[C@@H](CCCC(=O)N2)C([O-])=O)cn3[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is theopalauamide. It has the role of antifungal agent . It is also related to or classified as glycopeptide  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)O)O)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CO)=O)([C@@H]([C@H](O)CO)O)[H])C(=O)O</smiles> <smiles>O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)O)O)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CO)=O)([C@@H]([C@H](O)CO)O)[H])C(=O)O</smiles> is A sialotriaosylceramide in which the triaosyl group is 3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl attached to the primary hydroxy function of ceramide. A tumour antigen found in solid tumors such as breast carcinoma, nonsmall cell lung cancer, and melanoma, but not usually detected in normal human cells. It has the role of tumour antigen . It is also related to or classified as sialotriaosylceramide .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O</smiles> is a disaccharide derivative that consists of eriodictyol substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant. It is a disaccharide derivative, a member of 3'-hydroxyflavanones, a trihydroxyflavanone, a flavanone glycoside, a member of 4'-hydroxyflavanones and a rutinoside. It derives from an eriodictyol.


The molecule <smiles>[H][C@@]12C[C@]3([H])N(CC[C@@]33c4ccccc4N[C@@]3([H])[C@H]1CO)C[C@H]2CC</smiles> <smiles>[H][C@@]12C[C@]3([H])N(CC[C@@]33c4ccccc4N[C@@]3([H])[C@H]1CO)C[C@H]2CC</smiles> is an indole alkaloid that is (16alpha)-curan substituted by a hydroxy group at position 17. It has the role of metabolite . It has the role of antiplasmodial drug . It is also related to or classified as primary alcohol  . It is also related to or classified as organic heteropentacyclic compound , indole alkaloid .


The molecule <smiles>C(=O)(O)[C@@H](N)C(C)(C)O</smiles> <smiles>C(=O)(O)[C@@H](N)C(C)(C)O</smiles> is A hydroxy-L-valine which carries a hydroxy group at position 3. It has the role of fungal metabolite . It is also related to or classified as hydroxy-L-valine , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)OC(CO)CO)O)O)O</smiles> is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin F2alpha with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a secondary allylic alcohol, a prostaglandins Falpha and a pentol. It derives from a prostaglandin F2alpha.


The molecule <smiles>[30Si]</smiles> <smiles>[30Si]</smiles> is the stable isotope of silicon with relative atomic mass 29.9737702. The least abundant (3.09 atom percent) isotope of naturally occurring silicon. It is also related to or classified as silicon atom  .


The molecule <smiles>C1[C@@H]2[C@H]([C@@H]([C@@H](N2C(=O)C3=NC=CN=C3)C4=CC=CC(=O)N41)C(=O)NCC5=CC(=CC(=C5)F)F)CO</smiles> <smiles>C1[C@@H]2[C@H]([C@@H]([C@@H](N2C(=O)C3=NC=CN=C3)C4=CC=CC(=O)N41)C(=O)NCC5=CC(=CC(=C5)F)F)CO</smiles> is LSM-14399. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@H](C(C)(C)O)O)O)O</smiles> is a triterpenoid saponin that is the beta-D-glucopyranosyl derivative of cucurbitacin J. It has been isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin J.


The molecule <smiles>OC(CCC([O-])=O)CC(=O)C([O-])=O</smiles> <smiles>OC(CCC([O-])=O)CC(=O)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoheptanedioic acid. Its functional parent is pimelate(2-) . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC([C@@]2(C(=O)CO)O)C(=O)OC)CCC4=CC(=O)C=C[C@]34C)O</smiles> is a steroid acid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone-16-carboxylic acid.


The molecule <smiles>CC1CC(CC(C1)(C)C)O</smiles> is a secondary alcohol that is cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position. It exhibits inhibitory activity against HMG-CoA reductase ( EC 1.1.1.34/EC 1.1.1.88). It has a role as an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a member of cyclohexanols and a secondary alcohol.


The molecule <smiles>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)CNC</smiles> <smiles>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)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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 <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 both have beta configuration. It is a member of muricholic acids, a 6beta-hydroxy steroid and a 7beta-hydroxy steroid. It is a conjugate acid of a beta-muricholate.


The molecule <smiles>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</smiles> <smiles>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</smiles> is A trisaccharide that is lactose in which the hydroxy group at position 6 of the galactosyl ring has been glycosylated by a beta-D-galactopyranosyl group. Its functional parent is lactose . Its functional parent is beta-(1->6)-galactobiose .  It is also related to or classified as beta-D-galactoside  . It is also related to or classified as D-glucoside  . It is also related to or classified as trisaccharide .


The molecule <smiles>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</smiles> is a trisaccharide that is alpha-D-glucopyranosyl-(1->3)-D-galactopyranose in which the hydroxy group at position 4 of the galactopyranose ring has been converted into the corresponding beta-L-fucopyranosyl derivative. It derives from a beta-L-Fucp-(1->4)-D-Galp and an alpha-D-Glcp-(1->3)-D-Galp.


The molecule <smiles>C1CC(=O)[C@@H]([C@H]1CC(=O)O)CCCCCOS(=O)(=O)O</smiles> is a dihydrojasmonic acid that is 9,10-dihydrojasmonic acid in which one of the methyl hydrogens at position 12 has been replaced by a sulfooxy group. It has a role as a plant metabolite. It is a dihydrojasmonic acid and an alkyl sulfate.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2</smiles> is A steroid ester that is the 16-acetyl derivative of gitoxigenin. It has the role of metabolite . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . Its functional parent is gitoxigenin . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 14beta-hydroxy steroid , steroid ester .


The molecule <smiles>C[C@@H]1[C@@H](C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C)OC(C)=O</smiles> <smiles>C[C@@H]1[C@@H](C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C)OC(C)=O</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group at position 3 of capsidiol with acetic acid. It is a phytoalexin produced by Nicotiana benthamiana against potato virus X. It has the role of plant metabolite . Its functional parent is capsidiol .    It is also related to or classified as acetate ester  . It is also related to or classified as octahydronaphthalenes , sesquiterpene phytoalexin , eremophilane sesquiterpenoid .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@@H](C)CO</smiles> is N-[[(2R,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 6-O-Acetyl-D-glucose in which the configuration at the anomeric centre is beta. It is also related to or classified as 6-O-acetyl-D-glucose  .


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N</smiles> is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-Ala-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the histidyl residue at position 88 replaced by alanyl [MBP83-99(A(88))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.


The molecule <smiles>C1CN(CC2=CC=CC=C21)C(=O)[C@H]3[C@@H]([C@H]4CN5C(=O)C=CC=C5[C@@H]3N4)CO</smiles> <smiles>C1CN(CC2=CC=CC=C21)C(=O)[C@H]3[C@@H]([C@H]4CN5C(=O)C=CC=C5[C@@H]3N4)CO</smiles> is LSM-14406. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[95Mo]</smiles> is the stable isotope of molybdenum with relative atomic mass 94.905842, 15.9 atom percent natural abundance and nuclear spin 5/2.


The molecule <smiles>CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.Cl</smiles> is a racemate composed of equimolar amounts of dextrobupivacaine hydrochloride and levobupivacaine hydrochloride. The monohydrate form is commonly used as a local anaesthetic. It has a role as an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a local anaesthetic. It contains a levobupivacaine hydrochloride (anhydrous), a dextrobupivacaine hydrochloride (anhydrous) and a bupivacaine(1+).


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O</smiles> is a glucotriose consisting of a beta-D-glucopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->4) and (1->1) glycosidic bonds. It is a glucotriose and a glycosyl glycoside derivative.


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO</smiles> is N-[[(4S,5R)-8-(4-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)[NH+](C)C)O)CC=O)C)\\C)CO</smiles> is an organic cation that is the conjugate acid of 5-O-mycaminosyltylonolide, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 5-O-mycaminosyltylonolide.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(C(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)O</smiles> is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypristanic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanoyl-CoA.


The molecule <smiles>OCC1(O)O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>OCC1(O)O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is the furanose form of L-tagatose 6-phosphate. It is a conjugate acid of L-tagatofuranose 6-phosphate(2-) . It is also related to or classified as L-tagatose 6-phosphate  .


The molecule <smiles>C(=O)(O)[C@H](N)C(C)CO</smiles> <smiles>C(=O)(O)[C@H](N)C(C)CO</smiles> is A D-valine derivative that is D-valine which carries a hydroxy group at position 4. It is also related to or classified as non-proteinogenic amino acid , D-valine derivative .


The molecule <smiles>N[C@@H](CCCCn1cc[n+](CCCC[C@H](N)C(O)=O)c1)C(O)=O</smiles> <smiles>N[C@@H](CCCCn1cc[n+](CCCC[C@H](N)C(O)=O)c1)C(O)=O</smiles> is an imidazolium ion formed via cyclo-dimerisation of L-lysine and glyoxal. It has the role of epitope . It is also related to or classified as L-lysine derivative , imidazolium ion , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCN1CCCC2=CC3=C(C=C21)OC4=CC5=[N+](CCCC5=CC4=C3C6=C(C=CC(=C6)C(=O)O)C(=O)O)CC</smiles> is the para-isomer of ATTO 565 cation. It has a role as a fluorochrome. It is a xanthene dye, a dicarboxylic acid, an organic heteropentacyclic compound and an organic cation.


The molecule <smiles>O([C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1O)C)OC[C@H]2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(OC)C4)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> <smiles>O([C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1O)C)OC[C@H]2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(OC)C4)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Xanthorhamnin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=CC(=C(N1CCOC)C)C(=O)CSC2=CC=C(C=C2)NC(=O)C</smiles> <smiles>CC1=CC(=C(N1CCOC)C)C(=O)CSC2=CC=C(C=C2)NC(=O)C</smiles> is N-[4-[[2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]phenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)O</smiles> is an amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylrhamnose derivative.


The molecule <smiles>B([C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O</smiles> is a C-terminal boronic acid petide that is N-acetyl-D-phenylalanyl-L-prolyl-L-arginine in which the C-termnal carboxy group has been replaced by a borono (-B(OH)2) group. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It is a C-terminal boronic acid peptide, a member of acetamides and a member of guanidines. It is a conjugate base of an Ac-(D)Phe-Pro-boroArg-OH(1+).


The molecule <smiles>COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> <smiles>COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A monomethoxyflavone that is quercetin in which the hydroxy group at position 3' is replaced by a methoxy group. It has the role of metabolite . It has the role of anticoagulant . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . Its functional parent is quercetin . It is a conjugate acid of isorhamnetin(1-) . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as 7-hydroxyflavonol  .


The molecule <smiles>COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)O</smiles> is a lignan that is gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer). It has a role as a phytoestrogen, a plant metabolite, an angiogenesis inhibitor and an anti-asthmatic agent. It is a polyphenol, a lignan and a gamma-lactone.


The molecule <smiles>C(\[C@H](CCCC(O)=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@H](CC)O)O</smiles> <smiles>C(\[C@H](CCCC(O)=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@H](CC)O)O</smiles> is A resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18S stereoisomer). It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of (18S)-resolvin E1(1-) .  It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid , triol .


The molecule <smiles>Cn1cnc2n(cnc2c1=N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>Cn1cnc2n(cnc2c1=N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A methyladenosine carrying a methyl substituent at position 1. It has the role of human metabolite . Its functional parent is adenosine . It is also related to or classified as methyladenosine .


The molecule <smiles>C(CCCS)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)N</smiles> is a linear tetrasaccharide derivative consisting of three alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a tetrasaccharide derivative and a glycoside.


The molecule <smiles>CCCCC1=C(N=C(NC1=O)NCC)C</smiles> is an aminopyrimidine that is 2-ethylaminopyrimidin-4-one carrying butyl and methyl substituents at positions 5 and 6 respectively. A fungicide first marketed in 1970 and used as a seed treatment for diseaases such as damping-off, it is not licensed for use within the European Union. It has a role as an antifungal agrochemical. It is an aminopyrimidine, a pyrimidone, a secondary amino compound and a pyrimidine fungicide.


The molecule <smiles>C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)C)C)\\C)OC)(NC(=O)O2)O</smiles> is a polyketide antibiotic that is isolated from Actinosynnema pretiosum and also exhibits antitumour activity. It has a role as an antimicrobial agent, a metabolite and an antineoplastic agent. It is a polyketide, a macrocycle, a lactam, an epoxide, a carboxylic ester, a carbamate ester, an aromatic ether and a member of monochlorobenzenes.


The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C</smiles> is a triacylglycerol 52:1 in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, isononadecanoyl and pentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 52:1.


The molecule <smiles>C([C@@H](C(=O)COP(=O)(O)O)O)O</smiles> is the L-enantiomer of erythrulose 1-phosphate. It derives from a L-erythrulose. It is a conjugate acid of a L-erythrulose 1-phosphate(2-). It is an enantiomer of a D-erythrulose 1-phosphate.


The molecule <smiles>O=C(O)C1=C(O)C=CC=C1CC(O)[C@@H](NC(=O)[C@@H](O)C(O)C(N)CC(=O)O)CC(C)C</smiles> <smiles>O=C(O)C1=C(O)C=CC=C1CC(O)[C@@H](NC(=O)[C@@H](O)C(O)C(N)CC(=O)O)CC(C)C</smiles> is Amicoumacin B. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(C(C(C)(C(=O)O)O)C(=O)O)C(O)=O</smiles> <smiles>C(C(C(C)(C(=O)O)O)C(=O)O)C(O)=O</smiles> is A tricarboxylic acid that is butan-2-ol in which a hydrogen from each of positions 2, 3, and 4 has been replaced by carboxy groups. It is a conjugate acid of 3-hydroxybutane-1,2,3-tricarboxylate .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as methylisocitric acid , tricarboxylic acid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(\[C@H](CCCC([O-])=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@H](CC)O)O</smiles> <smiles>C(\[C@H](CCCC([O-])=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@H](CC)O)O</smiles> is an icosanoid anion that is the conjugate base of (18S)-resolvin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C/C(=C\\C(=O)[O-])/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</smiles> is pentaanion of trans-3-methylglutaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a trans-3-methylglutaconyl-CoA.


The molecule <smiles>C(\S(C[C@@H](C([O-])=O)[NH3+])=O)=C/C</smiles> <smiles>C(\S(C[C@@H](C([O-])=O)[NH3+])=O)=C/C</smiles> is S-1-propenyl-L-cysteine sulfoxide zwitterion. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O</smiles> is a branched trisaccharide consisting of D-abequose, D-galactose and D-mannose residues joined via alpha-linkages with mannose at the reducing end. It has a role as an epitope.


The molecule <smiles>O1C(C(C)(C)C)=CC(=C1C)C(=O)NC2=NOC(=C2)C</smiles> <smiles>O1C(C(C)(C)C)=CC(=C1C)C(=O)NC2=NOC(=C2)C</smiles> is 5-(tert-butyl)-2-methyl-N-(5-methyl-3-isoxazolyl)-3-furamide. Its functional parent is 3-furoic acid . It is also related to or classified as furoic acid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCCCC)O)O</smiles> is a ceramide that is the N-stearoyl (octadecanoyl) derivative of 4-hydroxyeicosasphinganine. It is a C20 phytoceramide and a N-stearoyl-sphingoid base.


The molecule <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C(C(C)=C)C#N</smiles> <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C(C(C)=C)C#N</smiles> is Type IV cyanolipid 18:3 ester. It is also related to or classified as nitrile  . It is also related to or classified as fatty acid ester  .


The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> is LSM-17628. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)O</smiles> is an amino tetrasaccharide consisting of alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-glucosamine joined together in sequence by (1->3), (1->4) and (1->4) glycosidic linkages. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine.


The molecule <smiles>CCCCCCCCCCC=O</smiles> <smiles>CCCCCCCCCCC=O</smiles> is A saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. It has the role of volatile oil component . It has the role of antimycobacterial drug . It has the role of plant metabolite . It is also related to or classified as n-alkanal  . It is also related to or classified as saturated fatty aldehyde  . It is also related to or classified as medium-chain fatty aldehyde  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO</smiles> is 4,4,4-trifluoro-N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C=C</smiles> <smiles>[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C=C</smiles> is isopimaric acid. It is a conjugate acid of isopimarate . It is also related to or classified as diterpenoid  . It is also related to or classified as monocarboxylic acid , carbotricyclic compound .


The molecule <smiles>C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)O)CC(=O)O</smiles> <smiles>C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)O)CC(=O)O</smiles> is A member of the class of resolvins that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid carrying two hydroxy substituents at positions 5 and 18 (the 5S,18S stereoisomer). It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of (18S)-resolvin E2(1-) .  It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as diol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid .


The molecule <smiles>C[C@@]12CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@]([N-]4)(C5=C([C@@](C(=N5)CC(=N1)C(=C2CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-6A; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-6A.


The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> <smiles>C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> is (2R,3S,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC[C@H](/C=C/C=C\\CCCCCCCC(=O)[O-])O</smiles> is a 13-HODE(1-) that is the conjugate base of 13(R)-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity and a 13-HODE(1-). It is a conjugate base of a 13(R)-HODE. It is an enantiomer of a 13(S)-HODE(1-).


The molecule <smiles>O=C(NC1=C(C=C([N+]([O-])=O)C=C1)C)C</smiles> <smiles>O=C(NC1=C(C=C([N+]([O-])=O)C=C1)C)C</smiles> is N1-(2-methyl-4-nitrophenyl)acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)=O</smiles> <smiles>C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)=O</smiles> is A straight-chain saturated fatty acid that is octacosane in which one of the terminal methyl groups has been oxidised to the corresponding carboxy group. It has the role of plant metabolite . It is a conjugate acid of octacosanoate . It is also related to or classified as ultra-long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@@H](C)CO</smiles> is N-[[(2R,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=CC(=CC=C1CC(=O)C(=O)[O-])O</smiles> is a 2-oxo monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)pyruvic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a pyruvate. It is a conjugate base of a (4-hydroxyphenyl)pyruvic acid.


The molecule <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O</smiles> <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 8 and prenyl groups at positions 2 and 4. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as polyphenol , xanthones .


The molecule <smiles>C(CCCCCCCC(C(=O)[O-])=O)CC</smiles> <smiles>C(CCCCCCCC(C(=O)[O-])=O)CC</smiles> is an oxo fatty acid anion resulting from the deprotonation of the carboxy group of 2-oxododecanoic acid. The major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as oxo fatty acid anion .


The molecule <smiles>C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)O)CC(=O)[O-]</smiles> <smiles>C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)O)CC(=O)[O-]</smiles> is an icosanoid anion that is the conjugate base of (18S)-resolvin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)CCCCCN3C(=O)C4=CC=CC=C4C3=O</smiles> <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)CCCCCN3C(=O)C4=CC=CC=C4C3=O</smiles> is 6-(1,3-dioxo-2-isoindolyl)hexanoic acid (4-methyl-2-oxo-1-benzopyran-7-yl) ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It has a role as an Escherichia coli metabolite. It derives from a lipid A (E. coli). It is a conjugate acid of a (Kdo)2-lipid A(6-) (E. coli).


The molecule <smiles>[36S]</smiles> <smiles>[36S]</smiles> is the stable isotope of sulfur with relative atomic mass 35.9670809. The least abundant (0.02 atom percent) isotope of naturally occurring sulfur. It is also related to or classified as sulfur atom  .


The molecule <smiles>C[N+]1=CC(=CC=C1)C(N)=O</smiles> <smiles>C[N+]1=CC(=CC=C1)C(N)=O</smiles> is A pyridinium ion comprising nicotinamide having a methyl group at the 1-position. It is a metabolite of nicotinamide which was initially considered to be biologically inactive but has emerged as an anti-thrombotic and anti-inflammatory agent. It has the role of anti-inflammatory agent . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of human urinary metabolite . It has the role of algal metabolite . Its functional parent is nicotinamide . It is also related to or classified as pyridinium ion .


The molecule <smiles>C[C@@H](CCCCC#C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC2=CC=C(C=C2)OC)C(=O)N</smiles> is a lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of N-methyl-L-phenylalanyl, L-alanyl, N-methyl-L-alanyl and Nalpha,O-dimethyl-L-tyrosine units. It is isolated from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula and displays antimalarial activity. It has a role as a metabolite and an antimalarial.


The molecule <smiles>CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O</smiles> <smiles>CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of metamizole. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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 <smiles>CC1=CC2=C(C(=O)C=C(C2=O)N)C(=C1O)C(=O)/C(=C/C(C)[C@@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)/C=C/C=C(\\C)/C(=O)O)O)O)O)O)/C</smiles> is a hydroxy monocarboxylic acid that is an intermediate in the biosynthesis of rifamycin. It has a role as a bacterial metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a hydroxy-1,4-naphthoquinone.


The molecule <smiles>[NH3+][C@@H](CC(=O)NO)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC(=O)NO)C([O-])=O</smiles> is zwitterionic form of beta-L-aspartylhydroxamic acid having an anionic carboxy group and a protonated amino group. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[H][C@@]12CC[C@]34C(=O)O[C@@](C)(C[C@H](CC(C)C)OC(C)=O)[C@@]3([H])CC[C@@]4(C)C1=CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]12CC[C@]34C(=O)O[C@@](C)(C[C@H](CC(C)C)OC(C)=O)[C@@]3([H])CC[C@@]4(C)C1=CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is stichloroside C1. It has the role of antifungal agent . It is also related to or classified as glycoside  . It is also related to or classified as pentacyclic triterpenoid , carbohydrate derivative .


The molecule <smiles>C(CCCCCCC=C(C(=O)O)O)CC</smiles> <smiles>C(CCCCCCC=C(C(=O)O)O)CC</smiles> is A hydroxy monounsaturated fatty acid that is dodec-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. A minor tautomer of 2-oxododecanoic acid. It is a conjugate acid of 2-hydroxydodec-2-enoate . It is also related to or classified as 2-hydroxy fatty acid  .  It is also related to or classified as enol  . It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside. It is also related to or classified as glycoside  .


The molecule <smiles>C/1=CC(=NN\C1=N/N)C(=O)N</smiles> <smiles>C/1=CC(=NN\C1=N/N)C(=O)N</smiles> is hydracarbazine. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@]13CC[C@]([C@H](C3)C2(C)C)(C)O</smiles> is the 8S-epimer of cedrol. It has a role as a plant metabolite. It is a cedrane sesquiterpenoid and a tertiary alcohol.


The molecule <smiles>COc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)c(O)c1</smiles> <smiles>COc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)c(O)c1</smiles> is A tetrahydroxy-monohydroxy-flavone, with the four hydroxy groups at C-3',-4',-5 and 6, and the methoxy group at C-7.  It has been isolated from a number of plant species, including Eremosparton songoricum, Rabdosia japonica and Ruellia tuberosa. It has the role of metabolite . It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as tetrahydroxyflavone  .


The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N\\O)/C3=CC=C(C=C3)OCC[C@@H](C(=O)O)N</smiles> is a nocardicin in which the beta-lactam moiety is substituted at position 1 by a carboxy(4-hydroxyphenyl)methyl group and at position 3 by a [(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetyl]nitrilo group in which the phenolic hydroxy group is substituted by a (3S)-3-amino-3-carboxypropyl group. It is a dicarboxylic acid, a non-proteinogenic L-alpha-amino acid, a member of phenols, an aromatic ether and a nocardicin. It derives from a L-homoserine and a D-4-hydroxyphenylglycine. It is a tautomer of an isonocardicin A zwitterion.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(CCC(O)(C)C)C(O)=C3C(OC(=C(O)C3=O)C4=CC=C(O)C=C4)=C2)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(CCC(O)(C)C)C(O)=C3C(OC(=C(O)C3=O)C4=CC=C(O)C=C4)=C2)CO</smiles> is Phellatin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=C(C=C(C(=C1O)O)Br)C(=O)O</smiles> is a dihydroxybenzoic acid that is 4,5-dihydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as an algal metabolite and a marine xenobiotic metabolite. It is a member of bromobenzenes and a dihydroxybenzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 3-bromo-4,5-dihydroxybenzoate.


The molecule <smiles>C(C(C(CCCCCCCCC)O)O)(=O)O</smiles> <smiles>C(C(C(CCCCCCCCC)O)O)(=O)O</smiles> is A dihydroxy monocarboxylic acid that is dodecanoic acid (lauric acid) in which a hydrogen at position 2 and a hydrogen at position 3 have each been replaced by a hydroxy group. It is a conjugate acid of 2,3-dihydroxydodecanoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as dihydroxy monocarboxylic acid .


The molecule <smiles>C1C[C@]2(CC[C@@]1(CC(NCC([NH3+])(C)C)=O)[H])OC3(OO2)C4CC5CC3CC(C5)C4</smiles> <smiles>C1C[C@]2(CC[C@@]1(CC(NCC([NH3+])(C)C)=O)[H])OC3(OO2)C4CC5CC3CC(C5)C4</smiles> is A primary ammonium ion that is the conjugate acid of arterolane, resulting from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of arterolane . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl</smiles> is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of 3,4-dichlorophenylacetic acid and the secondary amino group of (1R,2R)-N-methyl-2-(pyrrolidin-1-yl)cyclohexanamine It has a role as a kappa-opioid receptor agonist, a diuretic, an analgesic, an antitussive and a calcium channel blocker. It is a N-alkylpyrrolidine, a monocarboxylic acid amide and a dichlorobenzene.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[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](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[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](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide derivative that is alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the GlcNAc residue at the reducing end carries an alpha-L-Fuc residue via a (1->3) linkage. It is also related to or classified as alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino pentasaccharide .


The molecule <smiles>C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C</smiles> is a semi-synthetic macrolide antibiotic obtained by acetylation of the three free hydroxy groups of oleandomycin. Troleandomycin is only found in individuals that have taken the drug. It has a role as an EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor and a xenobiotic. It is a macrolide antibiotic, a polyketide, a monosaccharide derivative, an epoxide, an acetate ester and a semisynthetic derivative. It derives from an oleandomycin.


The molecule <smiles>[31Si]</smiles> <smiles>[31Si]</smiles> is the radioactive isotope of silicon with relative atomic mass 30.975363, half-life of 2.62 hours and nuclear spin (3)/2. It is also related to or classified as silicon atom  .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO</smiles> is N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>OC(=O)CCCCCCC/C=C/C=C/C(OO)C/C=C\CC</smiles> <smiles>OC(=O)CCCCCCC/C=C/C=C/C(OO)C/C=C\CC</smiles> is 13-Hpotre(R). It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as octadecatrienoic acid .


The molecule <smiles>CCCCCC/C=C/CCCCCCCCCC(=O)[O-]</smiles> is a vaccenate(1-) having a trans- double bond. It has a role as a human metabolite. It is a vaccenate(1-) and an octadecenoate. It is a conjugate base of a trans-vaccenic acid.


The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H](CCCCCCC(=O)O)O</smiles> is a C18, straight-chain, hydroxy fatty acid composed of linoleic acid having an (R)-hydroxy group at the 8-position. It is a long-chain fatty acid, a straight-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a linoleic acid.


The molecule <smiles>C=1(C=C(C=CC1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C=C/C(=O)O)O</smiles> <smiles>C=1(C=C(C=CC1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C=C/C(=O)O)O</smiles> is A hydroxycinnamic acid that is trans-caffeic acid in which the phenolic hydroxy group at position 4 has been converted into its beta-D-glucoside. Its functional parent is trans-caffeic acid . It is a conjugate acid of 4-O-beta-D-glucosyl-trans-caffeate . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as hydroxycinnamic acid , monosaccharide derivative .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5R,6R,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>COc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is the 3'-O-methyl ether of tricetin. It has the role of antioxidant . It has the role of metabolite . Its functional parent is tricetin . It is a conjugate acid of 3'-O-methyltricetin(1-) . It is also related to or classified as 3'-methoxyflavones  . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as tetrahydroxyflavone  .


The molecule <smiles>C1C[C@]2(CC[C@@]1(CC(NCC(N)(C)C)=O)[H])OC3(OO2)C4CC5CC3CC(C5)C4</smiles> <smiles>C1C[C@]2(CC[C@@]1(CC(NCC(N)(C)C)=O)[H])OC3(OO2)C4CC5CC3CC(C5)C4</smiles> is an oxaspiro compound that is dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1(3,7)]decane] substituted by a 2-[(2-amino-2-methylpropyl)amino]-2-oxoethyl group at position 4s. Its maleic acid salt is used as an antimalarial drug in combination with piperaquine. It has the role of antimalarial . It has the role of antiplasmodial drug . It is also related to or classified as secondary carboxamide  . It is also related to or classified as trioxolane , oxaspiro compound , primary amino compound , adamantanes .


The molecule <smiles>CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C</smiles> is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by 3-methoxy-2-methylbenzoyl, 3,5-dimethylbenzoyl, and tert-butyl groups respectively. It has a role as an environmental contaminant, a xenobiotic and an insecticide. It is a carbohydrazide and a monomethoxybenzene. It derives from a N'-benzoyl-N-(tert-butyl)benzohydrazide.


The molecule <smiles>O=C1NCCCCC1C(=O)C</smiles> <smiles>O=C1NCCCCC1C(=O)C</smiles> is A member of the class of  caprolactams that is epsilon-caprolactam which carries an acetyl group at position 3. Its functional parent is epsilon-caprolactam . It is also related to or classified as caprolactams .


The molecule <smiles>C[C@H]1C[NH2+]CCCN1S(=O)(=O)C2=CC=CC3=C2C(=C[NH+]=C3)C</smiles> is a ammonium ion obtained by protonation of the secondary and quinoline nitrogens of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane. It is a conjugate acid of a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane.


The molecule <smiles>CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1</smiles> <smiles>CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1</smiles> is A carboxylic ester resulting from the formal condensation of (1-hydroxycyclopentyl)(phenyl)acetic acid with N,N-dimethylethanolamine. A tertiary amine antimuscarinic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis  of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action. It has the role of diagnostic agent . It has the role of muscarinic antagonist . It has the role of parasympatholytic . It has the role of mydriatic agent . Its functional parent is N,N-dimethylethanolamine . Its functional parent is (1-hydroxycyclopentyl)phenylacetic acid . It is also related to or classified as tertiary alcohol  . It is also related to or classified as carboxylic ester  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-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]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C</smiles> is A prednisolone compound having an alpha-chloro substituent at the 7-position and an alpha-methyl substituent at the 16-position. It has the role of anti-inflammatory drug . It has the role of antipruritic drug . Its functional parent is prednisolone . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid , chlorinated steroid .


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> is 1-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C=O)C(=O)[O-]</smiles> is a 3-oxo monocarboxylic acid anion. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-oxopropanoic acid.


The molecule <smiles>Oc1ccc(\C=C\C([O-])=O)cc1O</smiles> <smiles>Oc1ccc(\C=C\C([O-])=O)cc1O</smiles> is the conjugate base of trans-caffeic acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O</smiles> is the (S)-(-) (more active) enantiomer of timolol. A beta-adrenergic antagonist, both the hemihydrate and the maleate salt are used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It has a role as an antiglaucoma drug, an antihypertensive agent, an anti-arrhythmia drug and a beta-adrenergic antagonist. It is an enantiomer of a (R)-timolol.


The molecule <smiles>[29Si]</smiles> <smiles>[29Si]</smiles> is the stable isotope of silicon with relative atomic mass 28.9764947, 4.683 atom percent natural abundancy, and nuclear spin (1)/2. It is also related to or classified as silicon atom  .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is trans-2-icosenoic acid in which the pro-R hydrogen at position 19 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-icosenoic acid.


The molecule <smiles>[Br-].CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1</smiles> <smiles>[Br-].CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1</smiles> is the organic bromide salt of benzododecinium. It is a cationic surfactant that has antispetic and disinfectant properties. It has the role of surfactant . It has the role of antiseptic drug . It has the role of disinfectant . It is also related to or classified as quaternary ammonium salt , organic bromide salt .


The molecule <smiles>CCC(C)CCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 13. It has a role as a Caenorhabditis elegans metabolite and a mammalian metabolite. It is a long-chain fatty acid, a methyl-branched fatty acid and a saturated fatty acid.


The molecule <smiles>[H+].CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[Cl-]</smiles> is the hydrochloride salt of chlorpromazine. It has a role as a phenothiazine antipsychotic drug and an anticoronaviral agent. It is a member of phenothiazines and a hydrochloride. It contains a chlorpromazine.


The molecule <smiles>C=1(C=C(C=C(C1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)OC)/C=C/C(=O)O)OC</smiles> <smiles>C=1(C=C(C=C(C1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)OC)/C=C/C(=O)O)OC</smiles> is A beta-D-glucoside resulting from the formal condensation of the phenolic hydroxy group of trans-sinapic acid with beta-D-gucopyranose. Its functional parent is trans-sinapic acid . It is a conjugate acid of 4-O-beta-D-glucosyl-trans-sinapate . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as dimethoxybenzene , methoxycinnamic acid , monosaccharide derivative .


The molecule <smiles>CCCOC1=CC=C(C=C1C1=NC2=C(N(CC)C=C2CCC)C(=O)N1)S(=O)(=O)N1CCN(CCO)CC1</smiles> <smiles>CCCOC1=CC=C(C=C1C1=NC2=C(N(CC)C=C2CCC)C(=O)N1)S(=O)(=O)N1CCN(CCO)CC1</smiles> is A member of the class of pyrrolopyrimidines that is 3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one having a 5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}-2-propoxyphenyl group at positon 2, ethyl group at position 5, and a propyl group at position 7. It is a phosphodiesterase type 5 inhibitor which is used for the treatment of erectile dysfunction. It has the role of vasodilator agent . It has the role of EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor . It is also related to or classified as primary alcohol  . It is also related to or classified as sulfonamide  . It is also related to or classified as aromatic ether , pyrrolopyrimidine , N-alkylpiperazine .


The molecule <smiles>C1CCC(CC1)NC(=O)N(CCCl)N=O</smiles> is an N-nitrosourea that is urea in which one of the nitrogens is substituted by a 2-chloroethyl group and by a nitroso group, while the other nitrogen is substituted by a cyclohexyl group. An alkylating antineoplastic agent, it is used in the treatment of brain tumours, lung cancer, malignant melanoma and other solid tumours. It has a role as an alkylating agent and an antineoplastic agent. It is a member of N-nitrosoureas and an organochlorine compound.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CCC3=C1C=C[C@@]1(C)[C@@]2([H])CC[C@]1(C)O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CCC3=C1C=C[C@@]1(C)[C@@]2([H])CC[C@]1(C)O</smiles> is A synthetic non-aromatisable androgen and anabolic steroid. It binds strongly to the androgen receptor and has therefore also been used as an affinity label for this receptor in the prostate and in prostatic tumors. It has the role of androgen . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo steroid  . It is also related to or classified as anabolic androgenic steroid .


The molecule <smiles>CC1=C(C(NC(=O)N1CCCC(=O)O)C2=C(C=C(C=C2)Cl)Cl)C(=O)OCC3=CC=CC=C3</smiles> <smiles>CC1=C(C(NC(=O)N1CCCC(=O)O)C2=C(C=C(C=C2)Cl)Cl)C(=O)OCC3=CC=CC=C3</smiles> is 4-[6-(2,4-dichlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)[O-]</smiles> is a beta-bitter acid(1-) that is the conjugate base of lupulone, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a lupulone.


The molecule <smiles>[28Si]</smiles> <smiles>[28Si]</smiles> is the stable isotope of silicon with relative atomic mass 27.9769265. The most abundant (92.23 atom percent) isotope of naturally occurring silicon. It is also related to or classified as silicon atom  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine having two alpha-L-fucosyl residues at the 3- and 6-positions as well as an N-acetyl-beta-D-glucosaminyl residue at the 4-position. It has a role as a carbohydrate allergen. It is a glucosamine oligosaccharide and an amino tetrasaccharide. It derives from an alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc.


The molecule <smiles>CC(C)/C=N/OC</smiles> is an oxime O-ether that is 2-methylpropan-1-imine substituted by a methoxy group at the nitrogen atom. It derives from a 2-methylpropanal oxime.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1(=CNC2=C1C=CC=C2)CC(C(=O)[O-])=N</smiles> <smiles>C1(=CNC2=C1C=CC=C2)CC(C(=O)[O-])=N</smiles> is A monocarboxylic acid anion  that is the conjugate base of 2-imino-3-(indol-3-yl)propanoic acid, obtained by deprotonation of the carboxy group. It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H][C@@]1(CC)C[C@]1(NC(=O)[C@]1([H])C[C@]2([H])CN1C(=O)[C@@]([H])(NC(=O)OCC(C)(C)CCCCC1=C3CN(CC3=CC=C1)C(=O)O2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1</smiles> <smiles>[H][C@@]1(CC)C[C@]1(NC(=O)[C@]1([H])C[C@]2([H])CN1C(=O)[C@@]([H])(NC(=O)OCC(C)(C)CCCCC1=C3CN(CC3=CC=C1)C(=O)O2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1</smiles> is an azamacrocyclic compound that is a hepatitis C virus (HCV) NS3/4A protease inhibitor which is approved for the treatment of hepatitis C virus infections in Japan. It has the role of antiviral drug . It has the role of hepatitis C protease inhibitor .     It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as carbamate ester , pyrrolidinecarboxamide , cyclopropanes , azamacrocycle .


The molecule <smiles>CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H](CC2=O)C3=CC4=C(C=C3)OC(C=C4)(C)C)C</smiles> is a monohydroxyflavanone that is flavanone substituted with a hydroxy group at position 7, prenyl groups at positions 6 and 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 3' and 4'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor.


The molecule <smiles>[35S]</smiles> <smiles>[35S]</smiles> is the radioactive isotope of sulfur with relative atomic mass 34.9690322 and nuclear spin (3)/2. The longest-lived sulfur radionuclide with half-life of 87.5 days. It is also related to or classified as sulfur atom  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is 1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>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</smiles> is dianion of dTDP-6-deoxy-beta-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of a dTDP-beta-L-rhamnose.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C[C@@H](C(=O)NCCCC1=CN=C(N1)N)NC(=O)[C@@H]2[C@H](O2)C(=O)O</smiles> is a member of the class of guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against cathepsin B and L. It has a role as a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and a fungal metabolite. It is an epoxide, a member of guanidines, a monocarboxylic acid, a member of imidazoles and a dicarboxylic acid monoamide.


The molecule <smiles>Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is 5-iodotubercidin. Its functional parent is tubercidin . It is also related to or classified as organoiodine compound  .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(=O)O)O)O)NC(C)=O)O)NC(C)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(=O)O)O)O)NC(C)=O)O)NC(C)=O</smiles> is A branched amino pentasaccharide comprising alpha-N-acetylneuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and  N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->4) and (1->6), to the galactosamine residue of which is also linked (1->3) a beta-D-galactosyl residue. It is also related to or classified as acetamides , monocarboxylic acid , amino pentasaccharide .


The molecule <smiles>CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)[O-].[Na+]</smiles> is a organic sodium salt that is the monosodium salt of thiosultap. It has a role as an insecticide. It contains a thiosultap(1-).


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> is 1-(3-fluorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-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 <smiles>C(CC(O)=O)(CN)C1=CC=CC=C1</smiles> <smiles>C(CC(O)=O)(CN)C1=CC=CC=C1</smiles> is phenibut. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCOC(=O)C1=C(C(=NS1)C(=O)NC2CCCCC2)N</smiles> <smiles>CCOC(=O)C1=C(C(=NS1)C(=O)NC2CCCCC2)N</smiles> is 4-amino-3-[(cyclohexylamino)-oxomethyl]-5-isothiazolecarboxylic acid ethyl ester. It is also related to or classified as thiazoles , aromatic amide .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 5 via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.


The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(NC3=CC=C(C=C3)S(=O)(=O)NC4=NN=C(C=C4)OC)S(=O)(=O)O</smiles> is a sulfonamide that is aminomethanesulfonic acid in which a hydrogen attached to the carbon has been replaced by a 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl group and in which a hydrogen attached to the amino group has been replaced by a p-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl group. It is a sulfonamide, an aromatic ether, a member of pyridazines, an amino sulfonic acid and a pyrazolone.


The molecule <smiles>[33P]</smiles> <smiles>[33P]</smiles> is the radioactive isotope of phosphorus with relative atomic mass 32.971725, half-life of 25.34 days and nuclear spin (1)/2. It is also related to or classified as phosphorus atom  .


The molecule <smiles>[NH3+]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC([O-])=O</smiles> <smiles>[NH3+]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC([O-])=O</smiles> is A tautomer resulting from the transfer of a proton from the carboxy group to the amino group of bisucaberin B; Major microspecies at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])CNO</smiles> is an amino acid zwitterion obtained from N(5)-hydroxy-L-ornithine by transfer of a proton from the alpha-carboxy group to the amino group. It is a tautomer of a N(5)-hydroxy-L-ornithine.


The molecule <smiles>C=1C2=C(C=C3C1NC(C3=O)=O)CCC2</smiles> <smiles>C=1C2=C(C=C3C1NC(C3=O)=O)CCC2</smiles> is Cyclopent[f]indole-2,3-dione, 1,5,6,7-tetrahydro-. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>CCOC(=O)[C@@H](CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl</smiles> is an ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate that has R configuration. It derives from a (R)-carfentrazone. It is an enantiomer of a (S)-carfentrazone-ethyl.


The molecule <smiles>C1=CC=C2C(=C1)N(C3=CC=CC=C3C2=O)CC(O)=O</smiles> <smiles>C1=CC=C2C(=C1)N(C3=CC=CC=C3C2=O)CC(O)=O</smiles> is cridanimod. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4</smiles> is N-[(5S,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)O[C@]11[C@H](C[C@@H](CN1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)C</smiles> is a steroid saponin that is spirosolane-3,23,27-triol in which the hydroxy group at position 23 is acetylated and the hydroxy groups at positions 3 and 27 are glycosylated by lycotetraosyl and a beta-D-glucopyranosyl moieties respectively. Isolated from the fruits of Lycopersicon esculentum, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a saponin, a steroid alkaloid, an azaspiro compound, an oxaspiro compound and a steroid saponin.


The molecule <smiles>[Br-].CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34</smiles> <smiles>[Br-].CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34</smiles> is A fluorescent dye having an absorption wavelength of 580 nm and an emission wavelength of 601 nm, derived from a xanthene-based heteroheptacycle. It has the role of fluorochrome . It is also related to or classified as organic bromide salt , organic heteroheptacyclic compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)CO)CO)O)CO)O)O</smiles> is a branched amino hexasaccharide comprising a linear tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6), to the reducing-end N-acetyl-beta-D-glucosamine residue is also linked (1->3) an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl disaccharide unit. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(C(=O)C)C(=O)O</smiles> is a 3-oxo monocarboxylic acid that is acetoacetic acid which is substituted at position 2 by a methyl group. It derives from a butyric acid and an acetoacetic acid. It is a conjugate acid of a 2-methylacetoacetate.


The molecule <smiles>[H][C@@]1(O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is the beta-anomer of ADP-D-glycero-D-manno-heptose. It is a conjugate acid of ADP-D-glycero-beta-D-manno-heptose(2-) . It is also related to or classified as ADP-D-glycero-D-manno-heptose  .


The molecule <smiles>O=C(N(C1=CC=C(OC)C=C1)C2CCN(CCC=3C=CC=CC3)CC2)CCC</smiles> <smiles>O=C(N(C1=CC=C(OC)C=C1)C2CCN(CCC=3C=CC=CC3)CC2)CCC</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-4-amine with butanoic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as monomethoxybenzene , piperidines , tertiary amino compound .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(C)C)N)O</smiles> is a tripeptide composed of L-leucine, L-threonine and L-alanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-alanine.


The molecule <smiles>OC(=O)C(c1ccccc1)C1(O)CCCC1</smiles> <smiles>OC(=O)C(c1ccccc1)C1(O)CCCC1</smiles> is (1-hydroxycyclopentyl)acetic acid in which one of the hydrogens alpha to the carboxylic acid group is substituted by a phenyl group.  It is also related to or classified as tertiary alcohol  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O</smiles> is an oxazolidinone that is N-(2,6-dimethylphenyl)-2-methoxyacetamide in which the amide hydrogen is replaced by a 2-oxo-1,3-oxazolidin-3-yl group. A systemic fungicide used to treat seeds of a variety of food crops, as well as lawns. It has a role as an agrochemical. It is an aromatic amide, an oxazolidinone, a carbohydrazide, an ether and an anilide fungicide.


The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O</smiles> <smiles>CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O</smiles> is A polypeptide comprising of 13 amino acids which is an analogue of alpha-melanocyte stimulating hormone. It is approved as a dermatologic drug for the prevention of phototoxicity in adult patients with erythropoietic protoporphyria. It has the role of dermatologic drug . It is also related to or classified as polypeptide  .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 8' in alpha-configuration. It can be found in red wine, in barley, in beer, in peach or in Jatropha macrantha, the Huanarpo Macho. It has a role as a metabolite, an antioxidant, an anti-inflammatory agent and an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (+)-catechin.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(O)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(O)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is A branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-Dgalactosyl residue and an N-acetyl-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD2 with undefined anomeric stereochemistry at the reducing-end galactose residue. It has the role of epitope . It is also related to or classified as amino pentasaccharide , amino oligosaccharide .


The molecule <smiles>COC1=CC2=NC3=C(C=C2C=C1)C=C(O3)C(=O)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6</smiles> <smiles>COC1=CC2=NC3=C(C=C2C=C1)C=C(O3)C(=O)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6</smiles> is [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-(7-methoxy-2-furo[2,3-b]quinolinyl)methanone. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>[C@H]1([C@H](C(=O)O[C@@H]1[C@@H](C(=O)[O-])O)O)O</smiles> is a carbohydrate acid anion resulting from the removal of a proton from the carboxylic acid group of D-glucaro-1,4-lactone; major species at pH 7.3. It is a conjugate base of a D-glucaro-1,4-lactone.


The molecule <smiles>CC1=C(C2=C(C3=C1OC4=C(C3C5=CC=CC=C5)C(=O)C(C(=O)C4(C)C)(C)C)O[C@@H](CC2=O)C6=CC=CC=C6)O</smiles> is an organic heterotetracyclic compound that is 8,12-dihydro-2H,9H-pyrano[2,3-a]xanthene-4,9,11(3H,10H)-trione substituted by methyl groups at positions 6, 8, 8, 10 and 10 and phenyl groups at positions 2 and 12 respectively (the S-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, an organic heterotetracyclic compound and a member of phenols.


The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O[C@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6O[C@H]7[C@@H](O[C@H]([C@@H]([C@@H]7O)O)O[C@H]8[C@H]([C@H](O[C@@H]([C@@H]8O)O[C@H]9[C@H]([C@@H]([C@H](O[C@@H]9O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)OC)C)CO)O)O[C@@H]1[C@@H](C[C@H]([C@H](O1)C)O)O)CO)O)C)CO)O)O[C@@H]1[C@@H](C[C@H]([C@H](O1)C)O)O)CO)O)C)CO)O)O)O</smiles> is a methyl glycoside in which the glycosyl moiety consists of three alpha-D-galactosyl-(1->2)-[alpha-abequosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl tetrasaccharide units all linked sequentially (1->4). Corresponds to the O polysaccharide of Salmonella Typhimurium, a serogroup B nontyphoidal Salmonella serovar. It is a methyl glycoside and an oligosaccharide derivative.


The molecule <smiles>C1(=CC=C2C(=C1)C(C(N2)=O)=O)C(=O)C</smiles> <smiles>C1(=CC=C2C(=C1)C(C(N2)=O)=O)C(=O)C</smiles> is 1H-Indole-2,3-dione, 5-acetyl-. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>Cc1cc2nc[nH]c2cc1C</smiles> <smiles>Cc1cc2nc[nH]c2cc1C</smiles> is A dimethylbenzimidazole carrying methyl substituents at positions 5 and 6. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as dimethylbenzimidazole .


The molecule <smiles>OCOC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4C(=O)OCO)O[C@@H]3C(=O)OCO)O[C@@H]2C(=O)OCO)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OCOC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4C(=O)OCO)O[C@@H]3C(=O)OCO)O[C@@H]2C(=O)OCO)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A linear tetrasaccharide consisting of four hydroxymethyl alpha-D-galacturonosyl residues linked sequentially (1->4). It is an antihemorrhagic agent. It has the role of hematologic agent .  It is also related to or classified as tetrasaccharide  . It is also related to or classified as carbohydrate acid ester .


The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a positively charged methylguanosine in which a single methyl substituent is located at position 7. It has a role as a metabolite. It is a methylguanosine and an organic cation.


The molecule <smiles>C/C(=C\\C(=C/C1=CC=CC=C1)\\C)/C=C/C2=CC(=CC(=O)O2)OC</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5Z stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-[(4S,7R,8S)-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]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@@]6([C@@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)O)C(=C3C)CCC(=O)OC)C=C</smiles> is the 2(1),2(2),13-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid.


The molecule <smiles>[H][C@]1(CNC(=O)C2=CC(Cl)=C(N)C=C2OCC)CN(CC2=CC=C(F)C=C2)CCO1</smiles> <smiles>[H][C@]1(CNC(=O)C2=CC(Cl)=C(N)C=C2OCC)CN(CC2=CC=C(F)C=C2)CCO1</smiles> is A 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide that has (S)-configuration. It is also related to or classified as 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide  .


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is CTP. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of CTP(4-) . It is a conjugate acid of CTP(3-) . It is also related to or classified as cytidine 5'-phosphate , pyrimidine ribonucleoside 5'-triphosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a protein kinase C agonist and a calcium channel agonist. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an octadecanoic acid.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=CC=CC(=C1O)C(=O)OCC(=O)C(C#N)C(=N)C</smiles> <smiles>CC1=CC=CC(=C1O)C(=O)OCC(=O)C(C#N)C(=N)C</smiles> is 2-hydroxy-3-methylbenzoic acid (3-cyano-4-imino-2-oxopentyl) ester. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C[C@@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CCC/C(=C/C(=O)C=C(C)C)/C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-4(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of N-acetyl-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. It has the role of antigen . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>S(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O[C@H]2CO)CO)O[C@H]([C@@H](O)[C@@H]1O)C(O)=O)(O)(=O)=O</smiles> <smiles>S(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O[C@H]2CO)CO)O[C@H]([C@@H](O)[C@@H]1O)C(O)=O)(O)(=O)=O</smiles> is A disaccharide derivative that is 2,5-anhydro-D-glucitol in which the hydroxy group at position 3 has been glycosylated by a 2-O-sulfo-alpha-L-idopyranosyl group. Its functional parent is 2-O-sulfo-alpha-L-idopyranuronic acid . It is also related to or classified as oligosaccharide sulfate , disaccharide derivative , carbohydrate acid derivative .


The molecule <smiles>[C@@H]([C@@H](C(=O)O)O)(C(=O)O)N</smiles> is a 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has S configuration. It is a conjugate acid of a (3S)-3-hydroxy-D-aspartate(1-). It is an enantiomer of a (3R)-3-hydroxy-L-aspartic acid.


The molecule <smiles>C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N</smiles> is a bromoamino acid that is L-tyrosine carrying bromo- substituents at positions C-3 and C-5 of the benzyl group. It has a role as an antithyroid drug and a human xenobiotic metabolite. It is a dihalogenated L-tyrosine, a non-proteinogenic L-alpha-amino acid and a bromoamino acid.


The molecule <smiles>CC[C@H](C)[C@H](CC1CC1C/C=C\\C[C@H]([C@@H](CC)C(=O)[O-])O)OC</smiles> is the conjugate base of methoxymycolic acid type-3 (IX'). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.


The molecule <smiles>C[As](C)([O-])=O</smiles> <smiles>C[As](C)([O-])=O</smiles> is the arsenic oxoanion that is the conjugate base of dimethylarsinic acid. Its functional parent is arsinate . It is also related to or classified as arsenic oxoanion .


The molecule <smiles>CC(C)(C)Cn1c(CO)ccc1C=O</smiles> <smiles>CC(C)(C)Cn1c(CO)ccc1C=O</smiles> is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a neopentyl (2,2-dimethylpropyl) group. It is also related to or classified as N-substituted pyrraline  .


The molecule <smiles>CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12</smiles> <smiles>CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12</smiles> is (6S)-5-methyltetrahydrofolate(2-). It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 5-methyltetrahydrofolate(2-)  .


The molecule <smiles>CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CS(=O)(=O)O</smiles> is the methanesulfonic acid salt of 9,10-dihydroergocornine. It is a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia. It contains a dihydroergocornine. It derives from an ergocornine.


The molecule <smiles>[H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]</smiles> <smiles>[H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]</smiles> is solanapyrone A. It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor .  It is also related to or classified as solanapyrone  . It is also related to or classified as octahydronaphthalenes , pyrancarbaldehyde .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O</smiles> is a linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position. beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp in which the anomeric configuration of the glucose residue at the reducing end is beta. It has a role as an antigen and an epitope. It is an amino pentasaccharide, a galactosamine oligosaccharide and a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp.


The molecule <smiles>CC1(CCC2=C(C=CC(=C2O1)C3COC4=CC(=CC(=C4C3=O)O)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that consists of 2,3,3',4'-tetrahydro-2'H,4H-3,8'-bichromen-4-one substituted by hydroxy groups at positions 5, 5' and 7 and methyl groups at positions 2' and 2'. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3O[C@@H](CC(=O)C3C(O)=C2)C4=CC=C(O)C=C4)CC=C(C)C)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3O[C@@H](CC(=O)C3C(O)=C2)C4=CC=C(O)C=C4)CC=C(C)C)CO</smiles> is Phellodensin F. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> is LSM-17680. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO</smiles> is Isorhamnetin-3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCC(CCOC(=O)C)S</smiles> is an acetate ester obtained by formal O-acetylation of 3-mercaptohexanol. It has a role as a Saccharomyces cerevisiae metabolite. It is an acetate ester and an alkanethiol. It derives from a 3-mercaptohexanol.


The molecule <smiles>[32P]</smiles> <smiles>[32P]</smiles> is the radioactive isotope of phosphorus with relative atomic mass 31.973907 and half-life of 14.26 days. It is also related to or classified as phosphorus atom  .


The molecule <smiles>CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2</smiles> <smiles>CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2</smiles> is A 5-methyltetrahydrofolic acid that has 6S-configuration. It is a conjugate acid of (6S)-5-methyltetrahydrofolate(2-) . It is also related to or classified as 5-methyltetrahydrofolic acid  .


The molecule <smiles>C/C(=C\\C=C\\C=O)/C=C/C=C(\\C)/C=O</smiles> is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'- and 13-positions. It is a dialdehyde, an enal and an apo carotenoid.


The molecule <smiles>CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NCC(F)(F)F</smiles> <smiles>CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NCC(F)(F)F</smiles> is N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(C)C(=O)[O-]</smiles> is a branched, short-chain, saturated fatty acid anion; the conjugate base of isobutyric acid, formed by deprotonation of the carboxylic acid group. It has a role as a plant metabolite and a human metabolite. It is a branched-chain saturated fatty acid anion and a fatty acid anion 4:0. It derives from a propionate. It is a conjugate base of an isobutyric acid.


The molecule <smiles>C1=CC(=CC=C1F)Br</smiles> is a member of the class of bromobenzenes that is bromobenzene carrying a fluoro atom at position 4. It is a member of bromobenzenes and a member of monofluorobenzenes.