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CHEBI:219712 - C1-13 thermocryptoxanthin-13

ChEBI IDCHEBI:219712
ChEBI NameC1-13 thermocryptoxanthin-13
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H90O7
Net Charge0
Average Mass911.362
Monoisotopic Mass910.66866
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[C@@H](OC3OC(COC(=O)CCCCCCCCCC(C)C)C(O)C(O)C3O)CC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C59H90O7/c1-42(2)25-18-16-14-13-15-17-19-33-53(60)64-41-52-54(61)55(62)56(63)57(66-52)65-49-39-48(8)51(59(11,12)40-49)37-35-46(6)31-23-29-44(4)27-21-20-26-43(3)28-22-30-45(5)34-36-50-47(7)32-24-38-58(50,9)10/h20-23,26-31,34-37,42,49,52,54-57,61-63H,13-19,24-25,32-33,38-41H2,1-12H3/b21-20+,28-22+,29-23+,36-34+,37-35+,43-26+,44-27+,45-30+,46-31+/t49-,52?,54?,55?,56?,57?/m1/s1
InChIKeyJEEGARLDXJKPPW-FQWACESYSA-N
Species of MetaboliteComponentSourceComments
Thermus thermophilus (ncbitaxon:274) - PubMed (8661926)
ChEBI Ontology
Outgoing Relation(s)
C1-13 thermocryptoxanthin-13 (CHEBI:219712) is a xanthophyll (CHEBI:27325)
IUPAC Name 
[3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 11-methyldodecanoate
Manual XrefsDatabases
78445207ChemSpider