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CHEBI:187854 - Hydroxyphthioceranic acid (C48)

ChEBI IDCHEBI:187854
ChEBI NameHydroxyphthioceranic acid (C48)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H96O3
Net Charge0
Average Mass721.293
Monoisotopic Mass720.73595
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[C@H](C)C(=O)O
InChIInChI=1S/C48H96O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-47(49)45(10)35-43(8)33-41(6)31-39(4)29-37(2)28-38(3)30-40(5)32-42(7)34-44(9)36-46(11)48(50)51/h37-47,49H,12-36H2,1-11H3,(H,50,51)/t37-,38+,39-,40+,41-,42+,43-,44+,45-,46+,47?/m1/s1
InChIKeySYTCNQBIONDYGJ-NWWXYQFJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Hydroxyphthioceranic acid (C48) (CHEBI:187854) is a sesterterpenoid (CHEBI:26660)
IUPAC Name 
(2S,4S,6S,8S,10S,12R,14R,16R,18R,20R)-21-hydroxy-2,4,6,8,10,12,14,16,18,20-decamethyloctatriacontanoic acid
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113369082ChemSpider
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