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CHEBI:186598 - Crenarchaeol

Default Structure
ChEBI IDCHEBI:186598
ChEBI NameCrenarchaeol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC82H154O6
Net Charge0
Average Mass1236.128
Monoisotopic Mass1235.17454
SMILESCC1CCCC(C)C2CCC(CCCC(C)COCC(CO)OCC(C)CCCC3CCC(C3)C3CCC[C@](C)(CCC(C)CCCC(C)C4CCC(CCCC(C)COCC(CO)OCC(C)CCCC5CCC(C5)C(C)CCCC(C)CC1)C4)C3)C2
InChIInChI=1S/C82H154O6/c1-61-20-12-27-68(8)75-41-37-71(48-75)30-15-23-64(4)56-86-60-81(54-84)88-58-67(7)26-18-33-74-40-44-78(51-74)79-34-19-46-82(11,52-79)47-45-63(3)22-14-29-70(10)77-42-38-72(49-77)31-16-24-65(5)55-85-59-80(53-83)87-57-66(6)25-17-32-73-39-43-76(50-73)69(9)28-13-21-62(2)36-35-61/h61-81,83-84H,12-60H2,1-11H3/t61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82-/m1/s1
InChIKeyVLTNDASRNRVJQP-WSQXWWSNSA-N
Species of MetaboliteComponentSourceComments
Nitrosopumilus maritimus str. SCM1 (ncbitaxon:436308) cell culture (BTO:0000214) MetaboLights (MTBLS3714)
ChEBI Ontology
Outgoing Relation(s)
Crenarchaeol (CHEBI:186598) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[(9S,12S,16S,24S,28R,31R,35S,43S,46S,50S,58S,62R,65R)-12-(hydroxymethyl)-9,16,24,28,31,35,43,50,58,62,65-undecamethyl-11,14,45,48-tetraoxahexacyclo[63.3.1.12,5.120,23.136,39.154,57]triheptacontan-46-yl]methanol
Manual XrefsDatabases
24822160ChemSpider
LMGL02050004LIPID MAPS