mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C)C1=CCC(C)=CC1</smiles> is A pentacyclic sesquarterpene isolated from Bacillus subtilis and formed by cyclisation of (R)-tetraprenyl-beta-curcumene (CHEBI:64801). It is also related to or classified as sesquarterpenoid.
The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is zymosteryl oleate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as zymosterol ester .
The molecule <smiles>CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@H](O)C2</smiles> is an  azaphilone  that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (4-hydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has the role of Penicillium metabolite. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, benzoate ester, isochromenes, azaphilone.
The molecule <smiles>[H]C(=O)C(\C)=C(/O)\C=C(/O)C(O)=O</smiles> is A 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid in which both double bonds adopt a cis-configuration. It is a conjugate acid of cis,cis-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate. It is also related to or classified as 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid .
The molecule <smiles>C1CC(CCC1C(=O)[O-])O</smiles> is the conjugate base of trans-4-hydroxycyclohexanecarboxylic acid; major species at pH 7.3. It derives from a cyclohexanecarboxylate. It is a conjugate base of a trans-4-hydroxycyclohexanecarboxylic acid.
The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC1=CC3=CC[C@H](C[C@]33CC[C@]21O3)N(C)C)[C@H](C)CCC1CCN(C)CC1C</smiles> is A member of the class of cortistatins that is substituted by a dimethylamino group at the 3alpha position and a (2R)-4-(1,3-dimethylpiperidin-4-yl)butan-2-yl group at the 17 position, with double bonds at the 1-10 and 9-19 positions (the 3R,5R,17beta enantiomer). It is also related to or classified as cortistatins.
The molecule <smiles>COc1cc(cc(O)c1OC)-c1oc2cc(O)cc(O)c2c(=O)c1OC</smiles> is A trimethoxyflavone that is myricetin in which the hydroxy groups at position 3, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has the role of plant metabolite. Its functional parent is myricetin. It is also related to or classified as trimethoxyflavone, dihydroxyflavone.
The molecule <smiles>CCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid that is the conjugate acid of tetradecasphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a tetradecasphingosine.
The molecule <smiles>C[C@H]1O[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](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A UDP-amino sugar having 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose as the amino sugar component. Its functional parent is bacillosamine. It is a conjugate acid of UDP-N,N'-diacetylbacillosamine(2-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1OC</smiles> is A dimethoxyflavone that is the 3,4'-dimethyl ether derivative of quercetin. Isolated from Combretum quadrangulare, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is quercetin. It is also related to or classified as dimethoxyflavone, trihydroxyflavone.
The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6OC(C7=CC=CC=C7)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C34H47NO10 that is isolated from several Aconitum species. It has the role of plant metabolite. It is also related to or classified as diol .  It is also related to or classified as secondary alcohol .    It is also related to or classified as polyether . It is also related to or classified as acetate ester . It is also related to or classified as diterpene alkaloid, bridged compound, benzoate ester, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>CC(C)CCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 15-methylhexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCC</smiles> is a diacylglycerol 34:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-tetradecenoyl and (5Z,8Z,11Z,14Z)-icosatetraenoyl respectively. It is a diacylglycerol 34:5 and a 1,2-diacyl-sn-glycerol. It derives from a myristoleic acid and an arachidonic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)C[NH3+]</smiles> is A cationic sphingoid obtained by the protonation of the amino group of 1-deoxymethyl-3-dehydrosphinganine. It is a conjugate acid of 1-deoxymethyl-3-dehydrosphinganine. It is also related to or classified as Deoxymethylsphingoid base, cationic sphingoid.
The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(O)c(OC)c1)c(OC)c2=O</smiles> is A trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3' are replaced by methoxy groups. It has been isolated from  Combretum quadrangulare and Euodia elleryana. It has the role of antiemetic. It has the role of plant metabolite. Its functional parent is quercetin. It is also related to or classified as trimethoxyflavone, dihydroxyflavone.
The molecule <smiles>C[C@@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O</smiles> is a viscumneoside that is viscumneoside IV in which the hydroxy group at position 2 of the glucosyl moiety has been converted to the corresponding beta-D-apifuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a glycosyloxyflavone, a dicarboxylic acid monoester, a tertiary alcohol and a beta-D-glucoside. It derives from a viscumneoside IV, a 3-hydroxy-3-methylglutaric acid, a beta-D-apiose and a rhamnacene.
The molecule <smiles>C1=CC=C2C(=C1)C=CN2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an N-glycosyl compound that is 1H-indole in which the hydrogen attached to the nitrogen has been replaced by a beta-D-glucosyl group. A (non-fluorescent) constituent of the death fluorescence compounds of C. elegans. SMID ID: iglu#1. It has a role as a Caenorhabditis elegans metabolite. It is a N-glycosyl compound and a member of indoles. It derives from a 1H-indole.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)[C@H](C)N</smiles> is A sphingoid consisting of 3-dehydrosphinganine in which the terminal hydroxy group is replaced by a hydrogen. Its functional parent is 3-dehydrosphinganine. It is also related to or classified as sphingoid .
The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1cc(O)c(OC)c(OC)c1)c(OC)c2=O</smiles> is A tetramethoxyflavone that is  myricetin in which the hydroxy groups at positions 3, 7, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is myricetin. It is also related to or classified as dihydroxyflavone, tetramethoxyflavone.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)S)C)C(C)S)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe]</smiles> is a ferroheme coordination complex bearing 1-sulfanylethyl substituents at the 8- and 13-positions. It has a role as a cofactor. It is a conjugate acid of a ferroheme c(2-).
The molecule <smiles>C1=CC2=C(C=CC(=C2O)O)C=C1N</smiles> is a naphthalenediol where the two hydroxy groups are located at the 1- and 2-positions together with an additional amino group at the 6-position. It is a member of naphthalenediols and an aminonaphthalene. It derives from a naphthalene-1,2-diol.
The molecule <smiles>[H][C@@]12CC(=O)[C@](O)(c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C</smiles> is A member of the class of cortistatins that is cortistatin C in which the hydrogen at position 17 has been replaced by a hydroxy group. Its functional parent is cortistatin C. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as diol . It is also related to or classified as secondary alcohol .   It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclic ketone, cortistatins.
The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1cc(OC)c(OC)c(OC)c1)c(OC)c2=O</smiles> is A pentamethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 3', 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has the role of metabolite. It has the role of antileishmanial agent. It has the role of plant metabolite. Its functional parent is myricetin. It is also related to or classified as monohydroxyflavone, pentamethoxyflavone.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O</smiles> is a D-glucopyranose 6-phosphate where alpha-D-glucose is the sugar component. It has a role as a mouse metabolite. It derives from an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 6-phosphate(2-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 16:0 in which a hexadecanoyl (palmitoyl) group is attached to the glycero moiety at position 1. It has a role as a mouse metabolite. It is a lysophosphatidylcholine 16:0 and a 1-O-acyl-sn-glycero-3-phosphocholine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a wax ester obtained by the formal condensation of icosan-1-ol with oleic acid. It derives from an oleic acid and an icosan-1-ol.
The molecule <smiles>[H][C@@]12CC(=O)[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C</smiles> is A member of the class of cortistatins that is cortistatin A in which the hydrogens at position 16 have been replaced by an oxo group. Its functional parent is cortistatin B. It is also related to or classified as diol . It is also related to or classified as secondary alcohol . It is also related to or classified as cyclic ketone, cortistatins.
The molecule <smiles>COc1c(O)cc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1OC</smiles> is A tetrahydroxyflavone that is myricetin in which the hydroxy groups at positions 3 and 4' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has the role of plant metabolite. Its functional parent is myricetin.  It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as dimethoxyflavone.
The molecule <smiles>CC/C=C\\C/C=C\\[C@H](/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is a hydroperoxyoctadecatrienoate obtained by deprotonation of the carboxylic acid group of (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. It derives from an alpha-linolenate. It is a conjugate base of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. It is an enantiomer of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate.
The molecule <smiles>[H][C@@]12C[C@H](O)[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C</smiles> is A member of the class of cortistatins that is cortistatin A in which the hydrogen at the 16beta position has been replaced by a hydroxy group. Its functional parent is cortistatin A. It is also related to or classified as diol . It is also related to or classified as secondary alcohol . It is also related to or classified as cortistatins.
The molecule <smiles>C[C@H](CC[C@H](O)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3[C@H](C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C(O)=O)OC(C)=O</smiles> is A pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-en-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 24. It has been isolated from the leaves of Combretum quadrangulare. It has the role of metabolite. It has the role of plant metabolite.   It is also related to or classified as acetate ester . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>[O-][N+](=O)[Pt--]([N+]([O-])=O)([N+]([O-])=O)([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O</smiles> is A nitrometallate anion that consists of six nitro groups covalently bound to a central Pt(2-) species. It is also related to or classified as nitrometallate anion.
The molecule <smiles>CC(CC(C(=O)[O-])N)N</smiles> is an alpha-amino-acid anion that is the conjugate base of 2,4-diaminopentanoic acid. It derives from a valerate. It is a conjugate base of a 2,4-diaminopentanoic acid.
The molecule <smiles>N[C@H](CC(O)=O)c1ccccc1</smiles> is an optically active form of 3-amino-3-phenylpropanoic acid having R-configuration. It is also related to or classified as 3-amino-3-phenylpropanoic acid .
The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@H](C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C(O)=O)OC(C)=O</smiles> is A pentacyclic triterpenoid that is 9beta,19-cyclolanostan-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 25. It has been isolated from the leaves of Combretum quadrangulare. It has the role of plant metabolite.   It is also related to or classified as acetate ester . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>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)CC(=O)C4=CC=CC=C4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoylacetic acid. It has a role as a metabolite and a mouse metabolite. It derives from a 3-oxo-3-phenylpropionic acid.
The molecule <smiles>C1N(CCOC1)[C@@H]2C(=O)C[C@H]([C@H]2CC/C=C\\CCC(=O)[O-])OCC3=CC=C(C=C3)C4=CC=CC=C4.C1N(CCOC1)[C@@H]2C(=O)C[C@H]([C@H]2CC/C=C\\CCC(=O)[O-])OCC3=CC=C(C=C3)C4=CC=CC=C4.[Ca+2]</smiles> is an organic calcium salt that is the hemicalcium salt of (1S,2S,5R)-AH23848. It contains a (1S,2S,5R)-AH23848(1-). It is an enantiomer of a (1R,2R,5S)-AH23848 hemicalcium salt.
The molecule <smiles>[H][C@@]12CC[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C</smiles> is A member of the class of cortistatins that is substituted by hydroxy groups at positions 1 and 2, a dimethylamino group at the 3alpha position and an isoquinolin-7-yl group at the 17 position, with double bonds at the 9-11 and 10-19 positions (the 1R,2R,17beta enantiomer). It is also related to or classified as diol . It is also related to or classified as secondary alcohol . It is also related to or classified as cortistatins.
The molecule <smiles>COC(C)(C)\C=C\C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C</smiles> is A pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3, a hydroxy group at position 7 and a methoxy group at position 25. It has been isolated from the leaves of Combretum quadrangulare. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as ether .  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>C(CS)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-homocysteine; major species at pH 7.3. It has a role as a fundamental metabolite. It is a tautomer of a L-homocysteine.
The molecule <smiles>Cc1cccc(Nc2ccccc2C(O)=O)c1C</smiles> is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,3-dimethylphenyl group. Although classed as a non-steroidal anti-inflammatory drug, its anti-inflammatory properties are considered to be minor. It is used to relieve mild to moderate pain, including headaches, dental pain, osteoarthritis and rheumatoid arthritis. It has the role of non-steroidal anti-inflammatory drug. It has the role of analgesic. It has the role of antipyretic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of xenobiotic. It has the role of antirheumatic drug. It has the role of environmental contaminant. It is also related to or classified as aminobenzoic acid, secondary amino compound.
The molecule <smiles>C[C@H](CC(O)C(C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C</smiles> is A pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 23. It has been isolated from the leaves of Combretum quadrangulare. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CCCCCC(=O)C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3O)O)O</smiles> is an organic anion obtained by selective deprotonation of the 2-hydroxy group of norsolorinic acid. It is a conjugate base of a norsolorinic acid. It is a conjugate acid of a norsolorinate(2-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylcholine 34:1 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 11Z-octadecenoyl (cis-vaccenoyl) respectively. It derives from a cis-vaccenic acid and a hexadecanoic acid.
The molecule <smiles>C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of a beta-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->3)-glycosidic linkage. It has the role of epitope. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C(=O)C(=O)C2=O</smiles> is a member of the class of tetralins that is tetralin in which oxo groups replace the hydrogens at positions 1, 2, 3, and 4. It is a member of tetralins and an aromatic ketone.
The molecule <smiles>C[C@H](CCC(C)(O)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C</smiles> is A pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 24. It has been isolated from the leaves of Combretum quadrangulare. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>[H]C12C3=C(CCC1(C)C([H])(CC2)C(C)CCC=C(C)C)C4(C)CCC(=O)CC4([H])CC3</smiles> is zymosterone. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 3-oxo steroid .
The molecule <smiles>CSCCCCC(C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 5-thiahexyl substituent at the 2-position. It derives from a dihomomethionine. It is a conjugate acid of a N,N-dihydroxydihomomethioninate.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an oligosaccharide derivative that is an undecasaccharide in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)OCCCCCCC=C)NC(=O)C)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-yl group. It derives from an oct-7-en-1-ol.
The molecule <smiles>C[C@H](C[C@@H](O)C=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C</smiles> is A pentacyclic triterpenoid that is 9beta,19-cyclolanost-24-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 23. It has been isolated from the leaves of Combretum quadrangulare. It has the role of plant metabolite. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0).
The molecule <smiles>C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C</smiles> is a pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork. It has a role as an anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and a plant metabolite. It is a pentacyclic triterpenoid and a cyclic terpene ketone.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino pentasaccharide comprising one fucose, two galactose and two glucosamine residues, one of which is at the reducing end. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.