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CHEBI:169913 - Hydroxyphthioceranic acid (C45)

ChEBI IDCHEBI:169913
ChEBI NameHydroxyphthioceranic acid (C45)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H90O3
Net Charge0
Average Mass679.212
Monoisotopic Mass678.68900
SMILESCCCCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O
InChIInChI=1S/C45H90O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-44(46)42(9)33-40(7)31-38(5)29-36(3)27-35(2)28-37(4)30-39(6)32-41(8)34-43(10)45(47)48/h35-44,46H,11-34H2,1-10H3,(H,47,48)/t35-,36+,37-,38+,39-,40+,41-,42+,43-,44?/m0/s1
InChIKeyLKNZMIXYFQJEFL-FGNPDILZSA-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)
Hydroxyphthioceranic acid (C45) (CHEBI:169913) is a sesterterpenoid (CHEBI:26660)
IUPAC Name 
(2S,4S,6S,8S,10S,12R,14R,16R,18R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethylhexatriacontanoic acid
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