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CHEBI:201249 - (3S,3'S)-Astaxanthin-beta-D-glucoside

ChEBI IDCHEBI:201249
ChEBI Name(3S,3'S)-Astaxanthin-beta-D-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H62O9
Net Charge0
Average Mass758.993
Monoisotopic Mass758.43938
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](OC2OC(CO)C(O)C(O)C2O)C1=O
InChIInChI=1S/C46H62O9/c1-28(17-13-19-30(3)21-23-34-32(5)39(49)36(48)25-45(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)40(50)37(26-46(35,9)10)54-44-43(53)42(52)41(51)38(27-47)55-44/h11-24,36-38,41-44,47-48,51-53H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t36-,37-,38?,41?,42?,43?,44?/m0/s1
InChIKeyRPOTZDWYDMWJPW-QZNZBDFTSA-N
Species of MetaboliteComponentSourceComments
Agrobacterium aurantiacum (ncbitaxon:44155) - DOI (10.1021/np50126a022)
ChEBI Ontology
Outgoing Relation(s)
(3S,3'S)-Astaxanthin-beta-D-glucoside (CHEBI:201249) is a xanthophyll (CHEBI:27325)
IUPAC Name 
(6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Manual XrefsDatabases
10476072ChemSpider