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CHEBI:168287 - Caloxanthin sulfate

ChEBI IDCHEBI:168287
ChEBI NameCaloxanthin sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H56O6S
Net Charge0
Average Mass664.949
Monoisotopic Mass664.37976
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](O)[C@H](O)C2(C)C)C(C)(C)C[C@H](OS(=O)(=O)O)C1
InChIInChI=1S/C40H56O6S/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(27-39(35,7)8)46-47(43,44)45)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)26-37(41)38(42)40(36,9)10/h11-24,34,37-38,41-42H,25-27H2,1-10H3,(H,43,44,45)/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37-,38+/m1/s1
InChIKeyFXILFHWSQWCPCS-RJLXQHJHSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Caloxanthin sulfate (CHEBI:168287) is a xanthophyll (CHEBI:27325)
IUPAC Name 
[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hydrogen sulate
Manual XrefsDatabases
17220934ChemSpider
LMPR01070148LIPID MAPS