CHEBI:176953 - Atractyloside D

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Atractyloside D
ChEBI ID CHEBI:176953
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H46O12
Net Charge 0
Average Mass 562.653
Monoisotopic Mass 562.29893
InChI InChI=1S/C27H46O12/c1-12-7-14(36-24-22(34)20(32)18(30)16(10-28)37-24)9-27(4)6-5-13(8-15(12)27)26(2,3)39-25-23(35)21(33)19(31)17(11-29)38-25/h13-25,28-35H,1,5-11H2,2-4H3/t13-,14+,15+,16-,17-,18-,19-,20+,21+,22-,23-,24-,25+,27+/m1/s1
InChIKey UPFPPGMSXLZFBF-YJLZBCFHSA-N
SMILES O([C@@H]1C[C@]2([C@@](C[C@@](CC2)(C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)(C)C)[H])(C(C1)=C)[H])C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Metabolite of Species Details
Streptococcus mutans (NCBI:txid1309) Found in biofilm (BTO:0002690). of strain Streptococcus mutans UA159 [NCBI:txid210007] See: MetaboLights Study
ChEBI Ontology
Outgoing Atractyloside D (CHEBI:176953) is a terpene glycoside (CHEBI:61777)
IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(2S,4aS,6R,8aS)-8a-methyl-4-methylidene-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual Xrefs Databases
30790822 ChemSpider
C17861 KEGG COMPOUND
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