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CHEBI:168301 - Erythroxanthin sulfate

ChEBI IDCHEBI:168301
ChEBI NameErythroxanthin sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H54O7S
Net Charge0
Average Mass678.932
Monoisotopic Mass678.35903
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](OS(=O)(=O)O)CC2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C40H54O7S/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)38(43)40(33,9)10)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)37(42)36(26-39(34,7)8)47-48(44,45)46/h11-24,35-36,38,41,43H,25-26H2,1-10H3,(H,44,45,46)/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36+,38+/m1/s1
InChIKeyBHOZZNYCHNQZFX-DKRKRNALSA-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)
Erythroxanthin sulfate (CHEBI:168301) is a xanthophyll (CHEBI:27325)
IUPAC Name 
[(1S)-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-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulate
Manual XrefsDatabases
17220933ChemSpider
LMPR01070147LIPID MAPS