mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@H](CCCC([O-])=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)OO</smiles> is an icosanoid anion that is the conjugate base of (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is also related to or classified as (5S)-hydroperoxy-18-hydroxy-EPE(1-) .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10S)-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NN=C(S3)CC)O</smiles> is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-ethyl-1,3,4-thiadizole. It is a monocarboxylic acid amide, a monohydroxyquinoline, a quinolone and a member of thiadiazoles.
The molecule <smiles>[H][C@]12CC[C@@](C)(O)[C@@]1([H])C[C@@H]([C@@H](O)C[C@@]2(C)O)C(C)(C)O</smiles> is Saniculamoid C. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is N-acetyl-beta-D-glucosamine 6-phosphate. It is a conjugate acid of N-acetyl-beta-D-glucosamine 6-phosphate(2-). It is also related to or classified as N-acetyl-D-glucosamine 6-phosphate .
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)C4CC4</smiles> is N-[(5S,6S,9R)-8-[cyclopropyl(oxo)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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/CC(C)(C)O)/C)/C</smiles> is a carotenol that is (3'E)-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene which carries a hydroxy group at position 1'. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a hydride of a torulene.
The molecule <smiles>CCN(CC)C(=S)S</smiles> is a member of the class of dithiocarbamic acids that is diethylcarbamic acid in which both of the oxygens are replaced by sulfur. It has a role as a chelator. It is a conjugate acid of a diethyldithiocarbamate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3R,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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 5-formyltetrahydrofolic acid. It is a conjugate base of a 5-formyltetrahydrofolic acid.
The molecule <smiles>[H][C@@]1(CCC(=O)C(\C)=C\C=C(/O)C(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> is A 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid that has 1E,2Z geometry. It is a conjugate acid of (1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate. It is also related to or classified as 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid .
The molecule <smiles>[H][C@@]12O[C@]1(CO)CC[C@H](O)[C@@]1(C)CC[C@H](C(C)C)[C@@]21[H]</smiles> is Saniculamoid B. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O.C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O.C(=C/C(=O)O)\\C(=O)O</smiles> is a fumarate salt prepared from cobimetinib by reaction of one molecule of fumaric acid for every two molecules of cobimetinib. An inhibitor of mitogen-activated protein kinase that is used in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a fumarate salt and an organoammonium salt. It contains a cobimetinib(1+).
The molecule <smiles>C[C@]12C[C@]34C[C@]1(C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O)O2)O</smiles> is a polycyclic cage that is the methyl ester derivative of 7-hydroxy substituted platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, a tertiary alcohol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
The molecule <smiles>C1[C@@H](OP(=O)(OP(=O)(O1)[O-])[O-])C(=O)[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and carboxy groups of cyclic 2,3-bisphospho-D-glyceric acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate acid of a cyclic 2,3-bisphospho-D-glyceric acid.
The molecule <smiles>[H][C@@]1(CCC(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> is A dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5, a methyl substituent at position 7a and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). It has the role of bacterial metabolite. It is a conjugate acid of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate.   It is also related to or classified as diketone . It is also related to or classified as dioxo monocarboxylic acid, carbobicyclic compound.
The molecule <smiles>[O-]Cl(=O)=O.[Na+]</smiles> is an inorganic sodium salt that has chlorate as the counter-ion. An oxidising agent, it is used for bleaching paper and as a herbicide. It is also used in the manufacture of dyes, explosives and matches. It has a role as a herbicide. It is an inorganic sodium salt and a chlorate salt.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-]</smiles> is the monocarboxylic acid anion formed by deprotonating ceftizoxime at the carboxyl oxygen. It is a conjugate base of a ceftizoxime.
The molecule <smiles>[H][C@@]12[C@H](CC[C@]1(C)[C@H]1CC[C@H](C=O)[C@@H]2O1)C(C)C</smiles> is Saniculamoid A, rel-. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)[O-])[NH3+])O)O</smiles> is zwitterionic form of S-inosyl-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a S-inosyl-L-homocysteine.
The molecule <smiles>C[C@@H]1[C@](C2=C(O1)C3=C(C=C(C=C3)OC)OC2=O)(C)CC/C=C(\\C)/CC4=CC(=CO4)C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 3. 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 an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.
The molecule <smiles>[NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 5-hydroxy-L-tryptophan; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1([C@]2([C@](CCC1)([C@H](C(=CC2)CO)CO)C)[H])(C)C</smiles> is A member of the class of octahydronaphthalenes that is drimenol in which a hydrogen of the allylic methyl group has been replaced by a hydroxy group. It has the role of quorum sensing inhibitor. It has the role of plant metabolite. Its functional parent is drimenol. It is also related to or classified as allylic alcohol . It is also related to or classified as homoallylic alcohol . It is also related to or classified as octahydronaphthalenes, sesquiterpenoid.
The molecule <smiles>[C@@H]1(C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(CC1=O)C)C=C)C)[H])(C)C)O</smiles> is A diterpenoid that is ent-cassa-12,15-diene carrying oxo and hydroxy substituents at positions 2 and 3beta respectively. It has the role of plant metabolite. It is also related to or classified as diterpenoid . It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as secondary alcohol . It is also related to or classified as cyclic terpene ketone.
The molecule <smiles>N[C@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O</smiles> is the D-enantiomer of 5-hydroxytryptophan. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as 5-hydroxytryptophan . It is also related to or classified as D-tryptophan derivative.
The molecule <smiles>[O-][Mn](=O)(=O)=O</smiles> is permanganate. It is also related to or classified as manganese oxoanion, monovalent inorganic anion.
The molecule <smiles>C1C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(CC1=O)C)C=C)C)[H])(C)C</smiles> is A diterpenoid that is ent-cassa-12,15-diene in which the methylene hydrogens at position 2 have been replaced by a keto group. It has the role of plant metabolite. It is also related to or classified as diterpenoid . It is also related to or classified as cyclic terpene ketone.
The molecule <smiles>[B-]</smiles> is boride(1-). It is also related to or classified as monoatomic monoanion . It is also related to or classified as monoatomic boron.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> is an organic cation that is the conjugate acid of pikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of pikromycin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[C@@H]1(C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(C[C@H]1O)C)C=C)C)[H])(C)C)O</smiles> is A diterpenoid that is ent-cassa-12,15-diene in which the hydrogens at positions 2beta and 3beta have been replaced by hydroxy groups. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as diterpenoid . It is also related to or classified as secondary alcohol .
The molecule <smiles>NC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O</smiles> is A member of the class of  benzamides obtained by formal condensation of the 1- and 6-amino groups of hexane-1,2,6-triamine with the carboxy groups from two molecules of 2,3-dihydroxybenzoic acid followed by reduction of the amide carbonyl at position 5 to a hydroxy group. It has the role of siderophore. It has the role of bacterial metabolite. Its functional parent is 2,3-dihydroxybenzoic acid.  It is also related to or classified as catechols . It is also related to or classified as benzamides.
The molecule <smiles>C1C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(C[C@H]1O)C)C=C)C)[H])(C)C</smiles> is A diterpenoid that is ent-cassa-12,15-diene in which the hydrogen at position 2beta has been replaced by a hydroxy group. It has the role of plant metabolite. It is also related to or classified as diterpenoid . It is also related to or classified as secondary alcohol .
The molecule <smiles>[B+3]</smiles> is boron(3+). It is also related to or classified as monoatomic trication . It is also related to or classified as monoatomic boron.
The molecule <smiles>[C@H]1(C(C)(C)[C@]2([H])CC=C3C[C@](CC[C@@]3([H])[C@]2(CC1)C)(C)C=C)O</smiles> is A pimarane diterpenoid in which the hydrogen at position 3beta has been replaced by a hydroxy group. It has the role of plant metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as pimarane diterpenoid.
The molecule <smiles>C=12C(=O)NC(N)=NC1N[C@]3([C@@](N2)(C4=C([C@@H](COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@H](N6C=7N=CN=C(C7N=C6)N)O5)O)O)[O-])[O-])O3)S[Mo-](S4)(=O)(=O)[O-])[H])[H]</smiles> is major species at pH 7.3. It is also related to or classified as Mo-molybdopterin cofactor, organophosphate oxoanion.
The molecule <smiles>CC(=O)N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O</smiles> is trianion of N-acetyl-L-gamma-glutamyl phosphate arising from deprotonation of carboxy and phosphate groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite.  It is also related to or classified as N-acyl-L-alpha-amino acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=C(C(C)C)C(=C(C2=C1CC[C@@]3([C@@]2(CCCC3(C)C)CO)[H])O)O</smiles> is an abietane diterpenoid that is ferruginol in which a hydrogen of the bridgehead methyl group and the hydrogen ortho to the phenolic hydroxy group have both been replaced by hydroxy groups. It has the role of plant metabolite. Its functional parent is ferruginol. It is also related to or classified as primary alcohol . It is also related to or classified as catechols . It is also related to or classified as abietane diterpenoid, carbotricyclic compound, meroterpenoid.
The molecule <smiles>[B+]</smiles> is boron(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as monoatomic boron.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is [(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl][1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(C(C)C)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyisovaleric acid. Its functional parent is 2-hydroxy-3-methylbutyric acid. It is a conjugate acid of 2-hydroxyisovaleryl-CoA(4-). It is also related to or classified as 2-hydroxy-3-methylacyl-CoA . It is also related to or classified as hydroxy fatty acyl-CoA, short-chain fatty acyl-CoA.
The molecule <smiles>CCCCCC[C@@H](O)C\C=C\CCCCCCCC(O)=O</smiles> is A straight-chain, 18:1, long-chain fatty acid having a trans- double bond at position 9 and an R-oriented hydroxy group at position 12. Its functional parent is elaidic acid.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy monounsaturated fatty acid, straight-chain fatty acid.
The molecule <smiles>C1=C(C(C)C)C(=C(C2=C1C(C[C@@]3([C@@]2(CCCC3(C)C)CO)[H])=O)O)O</smiles> is an abietane diterpenoid that is 11-hydroxysugiol in which one of the hydrogens of the methyl group attached to a ring junction has been replaced by a hydroxy group. It has the role of antioxidant. It has the role of plant metabolite. Its functional parent is 11-hydroxysugiol. Its functional parent is 11,20-dihydroxyferruginol. Its functional parent is ferruginol. It is also related to or classified as primary alcohol . It is also related to or classified as catechols . It is also related to or classified as cyclic terpene ketone, abietane diterpenoid, carbotricyclic compound, meroterpenoid.
The molecule <smiles>COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12</smiles> is Aricine. It is also related to or classified as methyl ester . It is also related to or classified as yohimban alkaloid.
The molecule <smiles>[O-]S(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS([O-])(=O)=O)cc2)cc1</smiles> is dianion of oxidized Watasenia luciferin arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion .
The molecule <smiles>C1=C(C(C)C)C(=C(C2=C1C(C[C@@]3([C@@]2(CCCC3(C)C)C)[H])=O)O)O</smiles> is an abietane diterpenoid that is sugiol in which the hydrogen ortho to the phenolic hydroxy group has been replaced by a hydroxy group. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of plant metabolite. Its functional parent is sugiol. Its functional parent is ferruginol. It is also related to or classified as catechols . It is also related to or classified as cyclic terpene ketone, abietane diterpenoid, carbotricyclic compound, meroterpenoid.
The molecule <smiles>O=C(NS(CC=1C=CC=CC1C(OC)=O)(=O)=O)NC2=NC(=CC(=N2)OC)OC</smiles> is the methyl ester of bensulfuron. An acetolactate synthase inhibitor, it is used as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It is not licensed for use within the UK. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor. It has the role of herbicide. It has the role of agrochemical. Its functional parent is bensulfuron. It is also related to or classified as methyl ester .   It is also related to or classified as N-sulfonylurea . It is also related to or classified as aromatic ether, pyrimidines.
The molecule <smiles>C1=C(C(C)C)C(=CC2=C1C(C[C@@]3([C@@]2(CCCC3(C)C)C)[H])=O)O</smiles> is an abietane diterpenoid that is ferruginol in which the methylene group para to the phenolic hydroxy group has been substituted by an oxo group. It has the role of antioxidant. It has the role of antiviral agent. It has the role of antineoplastic agent. It has the role of radical scavenger. It has the role of plant metabolite. Its functional parent is ferruginol. It is also related to or classified as phenols . It is also related to or classified as cyclic terpene ketone, abietane diterpenoid, carbotricyclic compound, meroterpenoid.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2[C@@H](O)[C@H](O)C(O[C@H]2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(OC)C=C5)CO)CO)[C@@H]6OC([C@@H](O)[C@H](O)C6O[C@@H]7OC([C@H](O)C(O)[C@@H]7O)C)CO</smiles> is Acacetin 7-rhamnosyl-(1->2)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O[C@H]1[C@H]([C@@H](O[C@H]([C@@H]1O)C)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)C)OCCCCCN)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)O)O)O</smiles> is A linear tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-D-glucuronosyl-(1->6)-alpha-D-glucosyl-(1->2)-alpha-L-rhamnosyl trisaccharide unit. It is also related to or classified as glycoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>C[C@]1(O)CC(=O)c2c(C1)ccc1C(=O)c3c(O)cccc3C(=O)c21</smiles> is an angucycline antibiotic that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 3 and 8 and a methyl group at position 3 (the 3R stereoisomer) ring system. It is an antibiotic isolated from Streptomyces sp. It is also related to or classified as tertiary alcohol . It is also related to or classified as phenols . It is also related to or classified as cyclic ketone, angucycline antibiotic.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxydecanoic acid. Its functional parent is 2-hydroxydecanoic acid. It is a conjugate acid of 2-hydroxydecanoyl-CoA(4-). It is also related to or classified as hydroxy fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>S(OCC(CC)C(O)=O)(O)(=O)=O</smiles> is 2-[(sulfooxy)methyl]butanoic acid. It is also related to or classified as alkyl sulfate, fatty acid derivative.
The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)C)O[C@H]4[C@H]([C@@H](O[C@H]([C@@H]4O)C)OCCCCCN)O)O)O)O</smiles> is A tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl trisaccharide unit. It is also related to or classified as glycoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCC(O)CCCCCCCCCCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 12. It has the role of animal metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as pentacosanol.
The molecule <smiles>C1=[N+](CCC1)CCCC=O</smiles> is major species at pH 7.3. It is also related to or classified as aldehyde . It is also related to or classified as 1-pyrrolinium .
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)O)O)OCCCCCN</smiles> is A disaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-6 an alpha-D-glucosyluronic acid residue. It is also related to or classified as glycoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CC([C@H]1CC[C@@]2(C)[C@]1(C[C@]3(C(C)=C4CC[C@H](C)[C@@]4(CCC(C)=C3C2)[H])[H])[H])C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Kitasatospora viridis. It has the role of bacterial metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as organic tetracyclic compound, polycyclic olefin.
The molecule <smiles>CC(C)[C@H]1CC[C@]2([C@@]1([H])CCC(C)=CCCC(C)=CCCC(C=C2)=C)C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Streptomyces violens. It has the role of bacterial metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as bicyclic compound, polycyclic olefin.
The molecule <smiles>[C@@]12(C([C@@]3(CC(CC[C@@]3(CC1)C)(C)C)[H])=CC[C@]4([C@]2(C[C@H]([C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])O)C)[H])C</smiles> is A pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 6beta positions have been replaced by hydroxy groups. Found in the seeds of the downy thorn-apple, Datura innoxia. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>OC(C(C(S)C(O)=O)S)=O.[99Tc]</smiles> is Technetium Tc 99m succimer. It is also related to or classified as thia fatty acid.
The molecule <smiles>Cc1cc2nc3c(nc(=O)[nH]c3=O)[nH]c2cc1C</smiles> is A 7,8-dimethylbenzo[g]pteridine-2,4-dione that is  isoalloxazine substituted by methyl groups at positions 7 and 8. Its functional parent is isoalloxazine. It is also related to or classified as 7,8-dimethylbenzo[g]pteridine-2,4-dione.