mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1C(O)[C@H](OC(CCC(=O)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)O)(=O)O</smiles> is A nucleotide-sugar having ADP as the nucleotide fragment and 2-O-succinyl-D-ribofuranos-5-yl as the sugar component. Its functional parent is ADP-D-ribose. It is a conjugate acid of 2''-O-succinyl-ADP-D-ribose(3-).  It is also related to or classified as nucleotide-sugar . It is also related to or classified as hemisuccinate.
The molecule <smiles>N1=C(C[C@@H](C1)O)C(O)=O</smiles> is A 4-hydroxy-1-pyrroline-2-carboxylic acid in which the 4-hydroxy group has S-configuration. It is a conjugate acid of (S)-4-hydroxy-1-pyrroline-2-carboxylate. It is also related to or classified as 4-hydroxy-1-pyrroline-2-carboxylic acid .
The molecule <smiles>N1=C(C[C@@H](C1)O)C([O-])=O</smiles> is A 1-pyrrolinecarboxylate that is the conjugate base of (S)-3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as 1-pyrrolinecarboxylate, hydroxy monocarboxylic acid anion.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H](C(O)=O)CO</smiles> is A glycoside consisting of D-glyceric acid having an alpha-D-mannosyl-(1->2)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It has the role of marine metabolite. It has the role of bacterial metabolite. Its functional parent is D-glyceric acid. It is a conjugate acid of 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glycerate. It is also related to or classified as glycoside . It is also related to or classified as 3-hydroxy carboxylic acid, disaccharide derivative.
The molecule <smiles>[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@@]11[C@H](C=C(C)[C@H]2C)\C=C\C[C@H](C)C(=O)[C@@H](C)\C=C\C1=O</smiles> is A cytochalasan alkaloid found in Aspergillus clavatus. It has the role of Aspergillus metabolite.   It is also related to or classified as macrocycle . It is also related to or classified as enone . It is also related to or classified as organic heterotricyclic compound, cyclic ketone, gamma-lactam, cytochalasan alkaloid.
The molecule <smiles>[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@]11OC(=O)C\C=C(C)\C(=O)[C@@H](C)C\C=C\[C@H]1C=C(C)[C@H]2C</smiles> is A cytochalasan alkaloid found in Aspergillus clavatus. It has the role of Aspergillus metabolite. It is also related to or classified as macrolide .   It is also related to or classified as enone . It is also related to or classified as organic heterotricyclic compound, cyclic ketone, gamma-lactam, cytochalasan alkaloid.
The molecule <smiles>[C@@H]1([C@H](CC[NH2+]1)O)C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of cis-3-hydroxy-D-proline; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@]11OC(=O)O\C=C\[C@H](C)C(=O)[C@@H](C)C\C=C\[C@H]1C=C(C)[C@H]2C</smiles> is A cytochalasan alkaloid found in Aspergillus clavatus. It has the role of Aspergillus metabolite.    It is also related to or classified as macrocycle . It is also related to or classified as organic heterotricyclic compound, cyclic ketone, cyclic carbonate ester, gamma-lactam, cytochalasan alkaloid.
The molecule <smiles>O1C(O)[C@H](OC(CC(O)=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)O)(=O)O</smiles> is A nucleotide-sugar having ADP as the nucleotide fragment and 2-O-malonyl-D-ribofuranos-5-yl as the sugar component. Its functional parent is ADP-D-ribose. It is a conjugate acid of 2''-O-malonyl-ADP-D-ribose(3-). It is also related to or classified as nucleotide-sugar .
The molecule <smiles>C1=C(C(=C(C=C1C[C@@H](C(O)=O)N)O)OC)C</smiles> is an L-tyrosine derivative that is O-methyl-L-tyrosine carrying additional hydroxy and methyl substituents at positions 3 and 5 respectively. It has the role of bacterial metabolite. It is also related to or classified as L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C=1(C(C2=C(C=CC=C2)C(C1)=O)=O)C([O-])=O</smiles> is A dioxo monocarboxylic acid anion that is the conjugate base of 1,4-naphthoquinone-2-carboxylic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dioxo monocarboxylic acid anion.
The molecule <smiles>C=12C(O)=CC(=C(C1C=CC=C2)O)C\C=C(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C</smiles> is A member of the class of naphthalenediols that is naphthalene-1,4-diol substituted at position 2 by a phytyl group. Its functional parent is naphthalene-1,4-diol.  It is also related to or classified as naphthohydroquinone . It is also related to or classified as naphthalenediols, olefinic compound.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H](C([O-])=O)CO</smiles> is A carbohydrate acid derivative anion that is the conjugate base of 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glyceric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>[C@@H]1([C@H](CCN1)O)C(O)=O</smiles> is A D-proline derivative that is D-proline monohydroxylated at position 3 (the cis-3-hydroxy-diastereomer). It has the role of bacterial metabolite. It has the role of human metabolite. It is also related to or classified as 3-hydroxyproline . It is also related to or classified as D-proline derivative.
The molecule <smiles>C1=C(C(=C(C=C1C[C@@H](C([O-])=O)[NH3+])O)OC)C</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-O-methyl-L-tyrosine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(CC[C@@]4([C@@](CC[C@@]24[H])([H])C(CO)O)C)[H])[H]</smiles> is A 3-oxo Delta(4)-steroid that is pregn-4-en-3-one carrying two hydroxy substituents at positions 20 and 21. It has the role of EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It has the role of Escherichia coli metabolite. It has the role of bacterial xenobiotic metabolite.   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 21-hydroxy steroid, 20-hydroxy steroid.
The molecule <smiles>C=1(C(C2=C(C=CC=C2)C(C1)=O)=O)C(O)=O</smiles> is A dioxo monocarboxylic acid that is 1,4-naphthoquinone substituted at position 2 by a carboxy group. Its functional parent is 1,4-naphthoquinone. It is a conjugate acid of 1,4-naphthoquinone-2-carboxylate. It is also related to or classified as 1,4-naphthoquinones, dioxo monocarboxylic acid.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C76 alpha-mycolate having a C50 meromycolic chain and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is also related to or classified as hydroxy fatty acid anion, an alpha-mycolate.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C76 mycolic acid having a C50 meromycolic chain and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is a conjugate acid of 2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate. It is also related to or classified as hydroxy fatty acid, mycolic acid.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C76 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is also related to or classified as hydroxy fatty acid anion, an alpha-mycolate.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is also related to or classified as hydroxy fatty acid anion, an alpha-mycolate.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C76 mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoate. It is also related to or classified as hydroxy fatty acid, mycolic acid.
The molecule <smiles>C1(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C(C1)CCCCCCCCCCCCCCCCCC</smiles> is A C78 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is also related to or classified as hydroxy fatty acid anion, an alpha-mycolate.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C78 mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate. It is also related to or classified as hydroxy fatty acid, mycolic acid.
The molecule <smiles>C1(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C(C1)CCCCCCCCCCCCCCCCCC</smiles> is A C78 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate. It is also related to or classified as hydroxy fatty acid, mycolic acid.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC</smiles> is A C80 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate. It is also related to or classified as hydroxy fatty acid, mycolic acid.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C82 alpha-mycolate having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is also related to or classified as hydroxy fatty acid anion, an alpha-mycolate.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC</smiles> is A C82 alpha-mycolate having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is also related to or classified as hydroxy fatty acid anion, an alpha-mycolate.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC</smiles> is A C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is also related to or classified as hydroxy fatty acid anion, an alpha-mycolate.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C80 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate. It is also related to or classified as hydroxy fatty acid, mycolic acid.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is also related to or classified as hydroxy fatty acid anion, an alpha-mycolate.
The molecule <smiles>O=[13C](O)[13C@@H]([15NH2])[13CH]([13CH3])[13CH3]</smiles> is an L-alpha-amino acid that is L-valine in which all five carbons are (13)C isotopes while the nitrogen is the (15)N isotope.   It is also related to or classified as L-alpha-amino acid . It is also related to or classified as valine . It is also related to or classified as (13)C-modified compound, (15)N-modified compound.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C82 mycolic acid having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate. It is also related to or classified as hydroxy fatty acid, mycolic acid.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC</smiles> is A C79 alpha-mycolate having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is also related to or classified as hydroxy fatty acid anion, an alpha-mycolic acid.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC</smiles> is A C82 mycolic acid having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate. It is also related to or classified as hydroxy fatty acid, mycolic acid.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC</smiles> is A C81 alpha-mycolate having a C55 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is also related to or classified as hydroxy fatty acid anion, an alpha-mycolate.
The molecule <smiles>S1SC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1</smiles> is A member of the class of dithianes that is 1,2-dithiane substituted at positions 4 and 5 by trimethylsilyloxy groups. It is also related to or classified as organic disulfide . It is also related to or classified as silyl ether . It is also related to or classified as dithianes.
The molecule <smiles>[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C</smiles> is A macrocyclic organosiloxane composed from seven units of dimethylsiloxane. It has the role of marine xenobiotic metabolite.  It is also related to or classified as macrocycle . It is also related to or classified as organosiloxane.
The molecule <smiles>C(CCCCCC1C(C1)CCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC</smiles> is A C78 alpha-mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoate. It is also related to or classified as hydroxy fatty acid, mycolic acid.
The molecule <smiles>C(CCCCCC1C(C1)CCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC</smiles> is A C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is also related to or classified as hydroxy fatty acid anion, an alpha-mycolate.
The molecule <smiles>C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC</smiles> is A C79 alpha-mycolic acid having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is a conjugate acid of (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate. It is also related to or classified as hydroxy fatty acid, monounsaturated fatty acid, mycolic acid.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC</smiles> is A C81 alpha-mycolic acid having a C55 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate. It is also related to or classified as hydroxy fatty acid, mycolic acid.
The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC</smiles> is A C79 mycolic acid having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate. It is also related to or classified as hydroxy fatty acid, mycolic acid.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)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)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O</smiles> is A branched amino tetrasaccharide consisting of a linear trisaccharide derivative of alpha-L-fucose, N-acetyl-beta-D-glucosamine and (at the reducing end) alpha-D-mannose residues linked sequentially (1->4) and (1->2), to the N-acetyl-beta-D-glucosamine residue of which is also linked (1->3) a beta-D-galactose residue. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H]([13CH2]O)O)O)O)O)O</smiles> is A glucitol that is D-glucitol in which the carbon at position 1 is the (13)C isotope.  It is also related to or classified as glucitol . It is also related to or classified as (13)C-modified compound.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)OC[C@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)O)O[C@H]6[C@@H]([C@H](C(O[C@@H]6CO)O)NC(C)=O)O)NC(C)=O)O)O</smiles> is A branched amino hexasaccharide comprising a linear trisaccharide of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->3) and (1->4), to the galactose residue of which is also linked (1->6) a linear N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl string. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC</smiles> is A C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is also related to or classified as hydroxy fatty acid anion, an alpha-mycolate.
The molecule <smiles>C1(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C=CC(=[N+](CC)CC)C=C1.[Cl-]</smiles> is an organic chloride salt that is the monochloride salt of ethyl violet cation. Used for inclusion in mixed dye solutions of the iron resorcin fuchsin type for demonstrating elastic fibres. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic chloride salt.
The molecule <smiles>C(=O)([C@@H](N)CC([O-])=O)NCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-]</smiles> is A peptide anion obtained by deprotonation of the carboxy groups of Asp-Gly-Glu. It is also related to or classified as peptide anion.
The molecule <smiles>C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC</smiles> is A C79 alpha-mycolate  having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite.  It is also related to or classified as very long-chain fatty acid anion .  It is also related to or classified as monounsaturated fatty acid anion . It is also related to or classified as mycolate, hydroxy fatty acid anion.
The molecule <smiles>C1(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C=CC(=[N+](CC)CC)C=C1</smiles> is an iminium ion that is the cationic component of the histological dye 'ethyl violet'. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as iminium ion.
The molecule <smiles>C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC</smiles> is A C80 alpha-mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite. It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoate. It is also related to or classified as hydroxy fatty acid, mycolic acid.
The molecule <smiles>C(CC(CC(CCC(O)=O)=O)=O)(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is suberic acid which oxo groups replace the hydrogens at positions 3 and 5. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia. It has the role of human metabolite. It is also related to or classified as alpha,omega-dicarboxylic acid, beta-diketone.