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CHEBI:203594 - C1-15 thermocryptoxanthin-15

ChEBI IDCHEBI:203594
ChEBI NameC1-15 thermocryptoxanthin-15
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC61H94O7
Net Charge0
Average Mass939.416
Monoisotopic Mass938.69996
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)CCCCCCCCCCCC(C)C)C(O)C(O)C3O)CC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C61H94O7/c1-44(2)27-20-18-16-14-13-15-17-19-21-35-55(62)66-43-54-56(63)57(64)58(65)59(68-54)67-51-41-50(8)53(61(11,12)42-51)39-37-48(6)33-25-31-46(4)29-23-22-28-45(3)30-24-32-47(5)36-38-52-49(7)34-26-40-60(52,9)10/h22-25,28-33,36-39,44,51,54,56-59,63-65H,13-21,26-27,34-35,40-43H2,1-12H3/b23-22+,30-24+,31-25+,38-36+,39-37+,45-28+,46-29+,47-32+,48-33+/t51-,54?,56?,57?,58?,59?/m1/s1
InChIKeyRDUYXVUZPBWYNT-XVOZFSLMSA-N
Species of MetaboliteComponentSourceComments
Thermus thermophilus (ncbitaxon:274) - PubMed (8661926)
ChEBI Ontology
Outgoing Relation(s)
C1-15 thermocryptoxanthin-15 (CHEBI:203594) 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 13-methyltetradecanoate
Manual XrefsDatabases
78445119ChemSpider