anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [C@]123[C@]([C@H]([C@H]([C@]([C@H]1OC(C)=O)(C(O2)(C)C)[H])OC(C=4C=CC=CC4)=O)OC(C5=CC=CC=C5)=O)([C@H]([C@H](C[C@]3(O)C)O)OC(=O)C)C [C@]123[C@]([C@H]([C@H]([C@]([C@H]1OC(C)=O)(C(O2)(C)C)[H])OC(C=4C=CC=CC4)=O)OC(C5=CC=CC=C5)=O)([C@H]([C@H](C[C@]3(O)C)O)OC(=O)C)C is A dihydroagarofuran sesquiterpenoid that is isolated from Tripterygium wilfordii. It has the role of antiviral agent . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  .     It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , benzoate ester , oxacycle , dihydroagarofuran sesquiterpenoid .
The molecule CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5[N+](=O)[O-])N=C4C3=C2)O is a pyranoindolizinoquinoline that is camptothecin in which the hydrogen at position 9 has been replaced by a nitro group. It is a prodrug for 9-aminocamptothecin. It has a role as an antineoplastic agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a prodrug. It is a pyranoindolizinoquinoline, a C-nitro compound, a semisynthetic derivative, a tertiary alcohol and a delta-lactone.
The molecule [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@@]2([H])C[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](C)[C@@]12[H] [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@@]2([H])C[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](C)[C@@]12[H] is Lavaudioside C. It has the role of metabolite . It is also related to or classified as terpene glycoside .
The molecule CCOP(O)([O-])=O CCOP(O)([O-])=O is an organophosphate oxoanion that is the conjugate base of ethyl dihydrogen phosphate arising from deprotonation of one of the OH groups of the phosphate. It has the role of epitope . It has the role of phosphoantigen . It is a conjugate acid of ethyl phosphate(2-) . It is also related to or classified as organophosphate oxoanion .
The molecule C1CC2C(CC2C(CCC(C1=C)=NO)=C)(C)C C1CC2C(CC2C(CCC(C1=C)=NO)=C)(C)C is 11,11-dimethyl-4,8-dimethylenebicyclo[7.2.0]undecan-5-one oxime. It is also related to or classified as ketoxime  . It is also related to or classified as carbobicyclic compound .
The molecule C[C@@H](C#CC#CC#CC#CCCCCCCCC(=O)O)O is a straight-chain, C18 polyunsaturated fatty acid having four conjugated C#C bonds at positions 9, 11, 13 and 15 as well as an (S)-hydroxy group at position 17. It has a role as an antimalarial, an antineoplastic agent and an antiviral agent. It is a tetrayne, a long-chain fatty acid, an acetylenic fatty acid, a straight-chain fatty acid and a hydroxy polyunsaturated fatty acid.
The molecule C[C@H](C(=O)C([O-])=O)c1c[nH]c2ccccc12 C[C@H](C(=O)C([O-])=O)c1c[nH]c2ccccc12 is the conjugate base of (S)-3-(indol-3-yl)-2-oxobutyric acid. It is also related to or classified as 2-oxo monocarboxylic acid anion  .
The molecule C/C=C(\\C)/C(=O)O[C@H]1[C@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C is a limonoid that is the 15-acetyl derivative of trichagmalin E. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a tiglic acid and a trichagmalin E.
The molecule [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2([H])C[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)C(=C)[C@@]12[H] [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2([H])C[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)C(=C)[C@@]12[H] is Lavaudioside B. It has the role of metabolite . It is also related to or classified as O-acyl carbohydrate .
The molecule 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)CCCN(C)C 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)CCCN(C)C is 4-(dimethylamino)-N-[[(3R,9R,10S)-12-[(2R)-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-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O is 2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol. It has the role of estrogen . It is also related to or classified as steroid  .
The molecule C([C@@H](C(=O)C(=O)O)O)O is a ketoaldonic acid that is butyric acid carrying an oxo substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the S-enantiomer). It is a dihydroxy monocarboxylic acid, a 2-oxo monocarboxylic acid, a ketoaldonic acid and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (S)-3,4-dihydroxy-2-oxobutanoate. It is an enantiomer of a (R)-3,4-dihydroxy-2-oxobutanoic acid.
The molecule C/C=C/C1=C(C(=C(C(=C1O)C(=O)N)C(=O)O)OC)C is a member of the class of benzoic acids that is benzoic acid which is substituted at positions 2, 3, 4, 5, and 6 by carbamoyl, hydroxy, E)-prop-1-en-1-yl, methyl, and methoxy groups, respectively. Obtained from solid-state fermentation of Aspergillus niger CFR-W-105, it inhibits soy bean lipoxygenase-1 (LOX-1) and rat lens aldose reductase (RLAR). It also shows free radical scavenging activity. It has a role as an Aspergillus metabolite, an EC 1.1.1.21 (aldehyde reductase) inhibitor, a lipoxygenase inhibitor, an antioxidant and a radical scavenger. It is a member of benzoic acids, a member of benzamides, a member of phenols, an aromatic ether and a member of styrenes.
The molecule C1(C(C(=NC(N1[C@H]2C[C@@H]([C@H](O2)CO)O)=O)N)N)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)CO)=O C1(C(C(=NC(N1[C@H]2C[C@@H]([C@H](O2)CO)O)=O)N)N)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)CO)=O is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as azabicycloalkane , pyrimidone , aminopyrimidine .
The molecule [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2([H])C[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](C)[C@@]12[H] [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2([H])C[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](C)[C@@]12[H] is Lavaudioside A. It has the role of metabolite . It is also related to or classified as terpene glycoside .
The molecule CC(=O)O[C@@H]1CC2C([C@H](CCC2(C3C1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C)O)(C)C CC(=O)O[C@@H]1CC2C([C@H](CCC2(C3C1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C)O)(C)C is acetic acid [(1R,5R,8S,12aR)-1-(3-furanyl)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f][2]benzopyran-5-yl] ester. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CC1=CC(=C(C=C1)C(=O)[O-])C is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 4. It derives from a benzoate. It is a conjugate base of a 2,4-dimethylbenzoic acid.
The molecule 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[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](COC5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)OC6[C@@H]([C@H]([C@@H]([C@H](O6)COC7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OC9[C@@H]([C@H]([C@@H]([C@H](O9)COC1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)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 is a lipid A where the free primary hydroxy group of lipid A has a branched decasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A-core(10-).
The molecule N1(C(NC(C(C1C2N3C(N(C3=C2)[C@@H]4O[C@@H]([C@H](C4)O)CO)=O)(C)N)=O)=O)[C@H]5C[C@@H]([C@H](O5)CO)O N1(C(NC(C(C1C2N3C(N(C3=C2)[C@@H]4O[C@@H]([C@H](C4)O)CO)=O)(C)N)=O)=O)[C@H]5C[C@@H]([C@H](O5)CO)O is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as azabicycloalkane , pyrimidone , aminopyrimidine .
The molecule OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O is hebitol II. It has the role of metabolite . It is also related to or classified as O-acyl carbohydrate .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C is 1-cyclohexyl-3-[(3S,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC(=O)CCC(=O)CN is the methyl ester of 5-aminolevulinic acid. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application (often as the hydrochloride salt) results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has a role as an antineoplastic agent, a photosensitizing agent, a prodrug and a dermatologic drug. It derives from a 5-aminolevulinic acid.
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC/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 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-).
The molecule [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)[C@@]3(OC)OC(=O)C(C)=C3C3=C1[C@]2(O)C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)[C@@]3(OC)OC(=O)C(C)=C3C3=C1[C@]2(O)C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O is spicachlorantin B. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CC4 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CC4 is N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]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-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CS4)O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of thiophene-2-carboxylic acid. It derives from a thiophene-2-carboxylic acid and a coenzyme A. It is a conjugate acid of a thiophene-2-carbonyl-CoA(4-).
The molecule C[C@H](C(=O)O)N[C@@H](CCCCN)C(=O)O is the N(2)-(R)-1-carboxyethyl derivative of L-lysine. It is an amino acid opine and a L-lysine derivative. It is a tautomer of a D-lysopine dizwitterion.
The molecule CC1=CN(C(=O)NC1C=2N(C(=O)N=C(N)C2O)[C@@H]3O[C@@H]([C@H](C3)O)CO)[C@@H]4O[C@@H]([C@H](C4)O)CO CC1=CN(C(=O)NC1C=2N(C(=O)N=C(N)C2O)[C@@H]3O[C@@H]([C@H](C3)O)CO)[C@@H]4O[C@@H]([C@H](C4)O)CO is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ring assembly , pyrimidone , aminopyrimidine .
The molecule [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)[C@@]3(O)OC(=O)C(C)=C3C3=C1[C@]2(O)C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)[C@@]3(O)OC(=O)C(C)=C3C3=C1[C@]2(O)C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O is chloramultilide C. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO is LSM-21529. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CCCCCCCCCCCCCCCC(=O)OP(=O)(O)O is an acyl monophosphate in which the acyl group is specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a hexadecanoyl phosphate(2-).
The molecule [H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12 [H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12 is an aflatoxin having a hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11. It is also related to or classified as aflatoxin .
The molecule C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C is a C21-steroid that is pregn-4-ene substituted by hydroxy groups at positions 17 and 21 and oxo group at positions 3, 11 and 20. It has a role as a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11-oxo steroid, a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a glucocorticoid. It derives from a hydride of a pregnane.
The molecule C1(C(C(=NC(N1[C@H]2C[C@@H]([C@H](O2)COP(O)(=O)O)O)=O)N)N)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)COP(O)(=O)O)=O C1(C(C(=NC(N1[C@H]2C[C@@H]([C@H](O2)COP(O)(=O)O)O)=O)N)N)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)COP(O)(=O)O)=O is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as azabicycloalkane , pyrimidone , aminopyrimidine .
The molecule CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12C[C@@]1([H])[C@@]1(C)C3CC4=C(COC(=O)CCC(=O)OC\C(C)=C\C(=O)OC[C@]23O)C(=O)O[C@@]42C3=C4[C@](O)(C[C@@]12[H])[C@@]1([H])C[C@@]1([H])[C@]4(C)C(=O)[C@@]1(O)OC(=O)C(C)=C31 [H][C@]12C[C@@]1([H])[C@@]1(C)C3CC4=C(COC(=O)CCC(=O)OC\C(C)=C\C(=O)OC[C@]23O)C(=O)O[C@@]42C3=C4[C@](O)(C[C@@]12[H])[C@@]1([H])C[C@@]1([H])[C@]4(C)C(=O)[C@@]1(O)OC(=O)C(C)=C31 is chlorahololide B. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N is an aminoacridine that is acridine that is substituted by amino groups at positions 3 and 6. A slow-acting bacteriostat that is effective against many Gram-positive bacteria (but ineffective against spores), its salts were formerly used for treatment of burns and infected wounds. It has a role as an antiseptic drug, a carcinogenic agent, an antibacterial agent, a chromophore and an intercalator. It is a conjugate base of a 3,6-diaminoacridine(1+).
The molecule 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@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-6-deoxy-alpha-D-mannose: major species at pH 7.3. It is a conjugate base of a GDP-6-deoxy-alpha-D-mannose.
The molecule CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO is LSM-21545. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)C3=CC1=C2C[C@@](C)(C(=O)OC)C1=CC2=C(C[C@@]3(C)C(=O)OC)[C@@]3([H])C[C@@]3([H])[C@]2(C)[C@@H](O)C1=O [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)C3=CC1=C2C[C@@](C)(C(=O)OC)C1=CC2=C(C[C@@]3(C)C(=O)OC)[C@@]3([H])C[C@@]3([H])[C@]2(C)[C@@H](O)C1=O is cycloshizukaol A. It has the role of metabolite . It is also related to or classified as diester  .
The molecule O=C1N[C@@H](C)[C@@H]([C@]1(O)C(=O)/C=C/C2OC2CCCCCCC)O O=C1N[C@@H](C)[C@@H]([C@]1(O)C(=O)/C=C/C2OC2CCCCCCC)O is (3S,4S,5S)-3-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one. It is also related to or classified as enone  . It is also related to or classified as beta-hydroxy ketone .
The molecule 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)C3=CC=CC=C3 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)C3=CC=CC=C3 is N-[[(3S,9R,10S)-12-[(2R)-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-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[N+](C)(C)CC(O)O is a quaternary ammonium ion that is the hydrate of betaine aldehyde. It is an aldehyde hydrate and a quaternary ammonium ion.
The molecule C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3N([C@@H]4O[C@@H]([C@H](C4)O)COP(O)(=O)O)C(N=C(C3N)N)=O)COP(O)(=O)O)O C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3N([C@@H]4O[C@@H]([C@H](C4)O)COP(O)(=O)O)C(N=C(C3N)N)=O)COP(O)(=O)O)O is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ring assembly , pyrimidone , aminopyrimidine .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O is a linear amino trisaccharide that consists of a 6-sulfated N-acetyl-alpha-D-glucosamyl residue flanked by two beta-D-glucuronic acid units connected by (1->4)-linkages. An intermediate glycan involved in the degradation of heparan sulfate. It has a role as a mouse metabolite. It is an amino trisaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.
The molecule [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C=C(C)\COC(=O)[C@@H](O)CC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C=C(C)\COC(=O)[C@@H](O)CC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O is shizukaol H. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule 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)C3=CC=CC=C3 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)C3=CC=CC=C3 is N-[[(3S,9R,10S)-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-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC is 1-cyclohexyl-3-[(3R,9R,10R)-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 CCCCCCCCCCCC(=O)NCCC[N+](CC(=O)[O-])(N)N is an ammonium betaine in which the the ammonium nitrogen is substituted by two amino groups and a lauramidopropyl group. It is the major (>50%) component of cocamidopropyl betaine. It has a role as a surfactant.
The molecule C=C[C@@H](C(=O)[O-])[NH3+] is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-vinylglycine; major species at pH 7.3. It is a tautomer of a L-vinylglycine.
The molecule [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C=C(C)\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C=C(C)\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O is shizukaol F. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule O[C@@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O O[C@@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O is dianion of UDP-alpha-D-xylose arising from deprotonation of both free diphosphate OH groups. It has the role of human metabolite . It is also related to or classified as UDP-monosaccharide(2-)  . It is also related to or classified as nucleotide-sugar oxoanion .
The molecule O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)C(C)(C)C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)C(C)(C)C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O is A glycophytoceramide having a 4-O-[3-(4-tert-butylphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .