mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([C@H](NC(CC[C@@H](C(=O)[O-])[NH3+])=O)C(NCC(=O)[O-])=O)S[C@H](\C=C\C=C\CC(C/C=C\CCCCC)=O)[C@@H](O)CCCC(=O)[O-]</smiles> is A leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutathionyl alpha-amino group of 11,12-dihydro-12-oxoleukotriene C4; major species at pH 7.3. It is also related to or classified as tricarboxylic acid dianion, leukotriene anion.
The molecule <smiles>CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C</smiles> is a pyrido[4,3-b]indole compound having a 5-methyl-1H-imidazol-4-ylmethyl group at the 2-position. It has a role as a serotonergic antagonist, an antiemetic and a gastrointestinal drug. It is a pyridoindole and a member of imidazoles.
The molecule <smiles>O(C1[C@@H](OC(=O)C)C(O[C@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@H](O)[C@H](O)C4O)C)C3)C5=CC=C(O)C=C5)[C@H]1O)C)[C@@H]6OC[C@@H](O)[C@H](O)C6O</smiles> is Sagittain B. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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)NC3=CC=CC=C3</smiles> is 1-[[(3R,9S,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]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>BrC(CCCCCCCCCCCCCC)C=O</smiles> is 2-bromopalmitaldehyde. It is also related to or classified as aldehyde . It is also related to or classified as organobromine compound .
The molecule <smiles>C(/C=C\CCCCC(=O)O)\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)O</smiles> is A leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding carboxylic acid. Its functional parent is leukotriene E4. It is a conjugate acid of 20-carboxyleukotriene E4(2-). It is also related to or classified as leukotriene .   It is also related to or classified as secondary alcohol . It is also related to or classified as tricarboxylic acid, L-cysteine thioether, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA.
The molecule <smiles>OC(=O)C[C@]1(OC(=O)C=C1)C(O)=O</smiles> is the (R)-enantiomer of 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid. It is a conjugate acid of (R)-2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate. It is also related to or classified as 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid .
The molecule <smiles>CC1=C[C@H](O)[C@](O)(C=C1)C([O-])=O</smiles> is conjugate base of (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(/C=C\CCCCC(=O)[O-])/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-]</smiles> is A leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the cysteinyl alpha-amino group of 20-carboxyleukotriene E4; major species at pH 7.3. It is also related to or classified as tricarboxylic acid dianion, leukotriene anion.
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)O)O)O)O)O)O</smiles> is a glycosylglucose consisting of an alpha-L-fucopyranose residue and an alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose.
The molecule <smiles>C\C=C\CCCCCCCC(O)=O</smiles> is the trans-isomer of 9-undecenoic acid. It is also related to or classified as 9-undecenoic acid .
The molecule <smiles>CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.O.Cl</smiles> is a racemate composed of equimolar amounts of dextrobupivacaine hydrochloride hydrate and levobupivacaine hydrochloride hydrate. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It contains a bupivacaine hydrochloride (anhydrous), a levobupivacaine hydrochloride hydrate and a dextrobupivacaine hydrochloride hydrate.
The molecule <smiles>CC(=O)NC1=CC=NC(=O)N1</smiles> is a pyrimidone that is cytosine bearing an N(4)-acetyl substituent. It is a pyrimidone, a nucleobase analogue and a member of acetamides. It derives from a cytosine.
The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)O</smiles> is A leukotriene that is leukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups. Its functional parent is leukotriene B4. It is a conjugate acid of 20,20-dihydroxyleukotriene B4(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as leukotriene . It is also related to or classified as secondary alcohol . It is also related to or classified as aldehyde hydrate . It is also related to or classified as hydroxy polyunsaturated fatty acid.
The molecule <smiles>CCC(=O)N(C1=CC=CC=C1)C2(CC[NH+](CC2)CCC(=O)OC)C(=O)OC.[Cl-]</smiles> is the monohydrochloride salt of remifentanil. It has a role as a mu-opioid receptor agonist, an opioid analgesic, an intravenous anaesthetic and a sedative. It contains a remifentanil.
The molecule <smiles>[H][C@]1(CCCC=N1)C([O-])=O</smiles> is an optically active form of 1-piperideine-6-carboxylate having (S)-configuration. It is also related to or classified as 1-piperideine-6-carboxylate .
The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)O</smiles> is A leukotriene anion that is the conjugate base of 20,20-dihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as leukotriene anion.
The molecule <smiles>COC1=CC(=CC(=C1[O-])C2=C(C(=CC(=C2)C(=O)O)O)[O-])C(=O)O</smiles> is a dicarboxylic acid dianion resulting from the deprotonation of both ot the carboxy groups of 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylic acid. The major microspecies at pH 7.3. It is an aromatic carboxylate and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylic acid.
The molecule <smiles>[H]C(C)=CCCCCCCCC(O)=O</smiles> is an undecenoic acid having its double bond in the 9-position. It is also related to or classified as undecenoic 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)C3=CC=CC=C3</smiles> is 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-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC\C=C\C(O)=O</smiles> is A 2-undecenoic acid in which the olefinic double bond has E configuration. It is also related to or classified as 2-undecenoic acid .
The molecule <smiles>C(C(/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)=O)/C=C\CCCCC=O</smiles> is A member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and the methyl group at position 20 replaced by a hydroxy group. Its functional parent is leukotriene B4. It is a conjugate acid of 12,20-dioxoleukotriene B4(1-). It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as long-chain fatty acid . It is also related to or classified as enone . It is also related to or classified as hydroxy polyunsaturated fatty acid, omega-oxo fatty acid.
The molecule <smiles>C[NH2+]CC[C@@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F</smiles> is an organic cation resulting from the protonation of the amino group of (S)-fluoxetine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-fluoxetine. It is an enantiomer of a (R)-fluoxetine(1+).
The molecule <smiles>OC(=O)CCCCC(CC)C</smiles> is 6-Methyl caprylic acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]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]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)OC)O)O)O)O)O</smiles> is a glycosyloxyflavone that is 3'-O-methyltricetin substituted by an alpha-L-rhamnopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-L-rhamnoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative, a trihydroxyflavone and a member of 3'-methoxyflavones. It derives from an alpha-L-rhamnopyranose and a 3'-O-methyltricetin.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O</smiles> is A glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is beta-D-xylose. It is also related to or classified as glycosylxylose.
The molecule <smiles>CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O</smiles> is A 2-trans-abscisate obtained by removal of a proton from the carboxy group of (R)-2-trans-abscisic acid. It is also related to or classified as 2-trans-abscisate .
The molecule <smiles>C(C(/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC=O</smiles> is A leukotriene anion that is the conjugate base of 12,20-dioxoleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as omega-oxo fatty acid anion . It is also related to or classified as hydroxy monocarboxylic acid anion, leukotriene anion, polyunsaturated fatty acid anion.
The molecule <smiles>CCC(=N)C(=O)O</smiles> is a dehydroamino acid that is 2-aminobutanoic acid in which the amino group has been oxidised to the corresponding imine. It is a dehydroamino acid, a ketimine and a monocarboxylic acid. It is a tautomer of a 2-iminobutanoic acid zwitterion, a 2-aminobut-2-enoic acid zwitterion and a 2-aminobut-2-enoic acid.
The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-fluoro-N-[(3R,9S,10S)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosylmannose consisting of beta-D-galactopyranose and alpha-D-mannopyranose residues joined in sequence by a (1->6)-glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is alpha-D-mannose. It is also related to or classified as glycosylmannose.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(C=C(C=CC1O)NC(=O)C)SC[C@@H](C([O-])=O)NC(=O)C</smiles> is an S-substituted N-acetyl-L-cysteine that is the conjugate base of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of drug metabolite. It is also related to or classified as S-substituted N-acetyl-L-cysteinate .
The molecule <smiles>CC(=CCC1=CC2=C(C=C1O)OC[C@@]3([C@H]2OC4=C3C=CC(=C4)O)O)C</smiles> is a member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 2 is substituted by a 3-methylbut-2-en-1-yl group. It is a member of phenols, a tertiary alcohol and a member of pterocarpans. It derives from a 3,6,9-trihydroxypterocarpan.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(O[C@@H](CC3=O)C4=CC(OC)=C(O)C(OC)=C4)C=C(O)C2)CO</smiles> is Peruvianoside II. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O</smiles> is A 2-trans-abscisic acid with (R)-configuration at the chiral centre. It is a conjugate acid of (R)-2-trans-abscisate. It is also related to or classified as 2-trans-abscisic acid .
The molecule <smiles>CC1=CC(=O)OC2=C(C(=C(C=C12)F)OP(=O)(O)O)F</smiles> is a member of coumarins. It derives from a coumarin. It is a conjugate acid of a 6,8-difluoro-4-methylumbelliferyl phosphate (2-).
The molecule <smiles>CC[C@H]1[C@@H](C2=C(C1(C)C)C=C(C(=C2)C(=O)CCC(=O)O)C)C(C)C</smiles> is an indane derivative in which the indane skeleton is substituted by an ethyl group at C-2, geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is a member of indanes and a 4-oxo monocarboxylic acid.
The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)(O)O</smiles> is A leukotriene that is leukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. Its functional parent is leukotriene B4. It is a conjugate acid of 20,20,20-trihydroxyleukotriene B4(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as leukotriene . It is also related to or classified as hydroxy polyunsaturated fatty acid.
The molecule <smiles>O1C([C@H](OC(=O)C)C(O)[C@H](O)[C@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C)=CC3O)C</smiles> is Sutchuenoside A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](C1=CNC2=CC=CC=C21)C(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of (R)-3-(indol-3-yl)-2-oxobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (R)-3-(indol-3-yl)-2-oxobutyric acid. It is an enantiomer of a (S)-3-(indol-3-yl)-2-oxobutyrate.
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCC(C)C</smiles> is Isopentacosanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl</smiles> is a dinitrile that is benzene-1,3-dicarbonitrile substituted by four chloro groups. A non-systemic fungicide first introduced in the 1960s, it is used to control a range of diseases in a wide variety of crops. It has a role as an antifungal agrochemical. It is a dinitrile, a tetrachlorobenzene and an aromatic fungicide. It derives from an isophthalonitrile.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid. It has a role as a histological dye. It contains a 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1</smiles> is A 2'-deoxyadenosine phosphate having a monophosphate group located at the 3'-position. It is also related to or classified as 2'-deoxyadenosine phosphate, purine 2'-deoxyribonucleoside 3'-monophosphate.
The molecule <smiles>CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C/C=C/C=C/C=C/C4=[N+](C5=C(C4(C)C)C=C(C=C5)C(=O)O)CCCCS(=O)(=O)[O-])(C)C</smiles> is an anionic unsymmetrical C7 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end. It has a role as a fluorochrome. It is a cyanine dye and an organosulfonate oxoanion.
The molecule <smiles>CC(O)C(O)C1=Nc2c(NC1)[nH]c(N)nc2=O</smiles> is A dihydropterin that is biopterin dihydrogenated at positions 7 and 8. It is also related to or classified as biopterins, dihydropterin.
The molecule <smiles>C=1(C=C(C=CC1O)NC(=O)C)SC[C@@H](C(O)=O)NC(=O)C</smiles> is an S-substituted N-acetyl-L-cysteine in which the S-substitutuent is specified as 5-acetamido-2-hydroxyphenyl. It has the role of drug metabolite. It has the role of human urinary metabolite. It has the role of rat metabolite. Its functional parent is paracetamol. It is a conjugate acid of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate. It is also related to or classified as organic sulfide . It is also related to or classified as phenols . It is also related to or classified as S-substituted N-acetyl-L-cysteine . It is also related to or classified as acetamides.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C=O)O)O)O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the two amino groups of 2'-deamino-2'-hydroxy-6'-dehydroparomamine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate base of a 2'-deamino-2'-hydroxy-6'-dehydroparomamine.
The molecule <smiles>[H][C@@]1(C[C@]([H])([C@@H](OC)O1)[C@]1([H])CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@H](CC[C@]4(C)[C@@]3([H])CC[C@@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](O)C(C)(C)O</smiles> is Meliasenin Q. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>C1C=COc2ccccc12</smiles> is A simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 2 and 3. It is also related to or classified as chromene . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>[Be+2].O.O.O.O.[O-]S(=O)(=O)[O-]</smiles> is a hydrate of beryllium sulfate containing beryllium (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:4. It contains a beryllium sulfate.
The molecule <smiles>CCCCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as heptadecanol.
The molecule <smiles>C1=CC(=C(C=C1C(C=O)O)O)O</smiles> is an aldehyde consisting of phenylacetaldehyde having three hydroxy substituents located at the alpha-, 3- and 4-positions It has a role as a metabolite, a neurotoxin and a mouse metabolite. It is a member of catechols and an aldehyde.
The molecule <smiles>[Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O</smiles> is an inorganic sodium salt of formula Na3VO4 containing the tetrahedral VO4(3-). It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has the role of antineoplastic agent. It has the role of radiation protective agent. It has the role of apoptosis inducer. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>CC(=C)/C=C/C=C(\\C)/C=C</smiles> is an alkatetraene that is 1,3,5,7-octatetraene substituted by methyl groups at positions 2 and 6 respectively. It has a role as a metabolite.
The molecule <smiles>[H][C@@]1(C[C@]([H])([C@@H](OC)O1)[C@]1([H])CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@]1([H])OC1(C)C</smiles> is Meliasenin P, (rel)-. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as heptadecanol.
The molecule <smiles>CC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O</smiles> is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-14-methylpentadecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.
The molecule <smiles>OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1</smiles> is A member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively. It has the role of xenobiotic. It has the role of H1-receptor antagonist. It has the role of anti-allergic agent. It has the role of environmental contaminant.  It is also related to or classified as ether . It is also related to or classified as monocarboxylic acid, piperazines, monochlorobenzenes.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)N=C(NC2=O)N</smiles> is a GDP-D-mannuronic acid in which the anomeric centre of the mannuronic acid fragment has alpha-configuration. It is a conjugate acid of a GDP-alpha-D-mannuronate.
The molecule <smiles>[H][C@]12C[C@]3(C)C4=CC[C@@]5([H])C(C)(C)C(=O)CC[C@]5(C)[C@@]4([H])CC[C@@]3(C)[C@]1([H])[C@@]([H])(CC[C@@H](OO)C(C)=C)C(=O)O2</smiles> is Meliasenin O. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>C1=C(C(=CC(=C1[O-])[O-])C(=O)O)C(=O)O</smiles> is dicarboxylate anion of 4,5-dihydroxyphthalic acid; major species at pH 7.3. It is a conjugate base of a 4,5-dihydroxyphthalic acid.
The molecule <smiles>CCCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as heptadecanol.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)[O-])C(=O)[O-])[NH3+])O)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of (S)-malyl alpha-D-glucosaminide; major species at pH 7.3. It is an organic molecular entity and a carbohydrate acid derivative anion.