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CHEBI:166812 - Secosterol-A

ChEBI IDCHEBI:166812
ChEBI NameSecosterol-A
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SubmitterMetaboLights
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FormulaC27H46O3
Net Charge0
Average Mass418.662
Monoisotopic Mass418.34470
SMILES[H][C@]1([C@@]2(C)CC[C@H](O)CC2=O)CC[C@@]2(C)C(CC[C@]2([H])[C@H](C)CCCC(C)C)[C@@H]1CC=O
InChIInChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h16,18-24,29H,6-15,17H2,1-5H3/t19-,20+,21+,22-,23?,24+,26-,27-/m1/s1
InChIKeyYAKOGNWFSAFQBB-CGPSQUAXSA-N
ChEBI Ontology
Outgoing Relation(s)
Secosterol-A (CHEBI:166812) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
2-[(1R,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde
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