Structure Database (LMSD)

Common Name
4S,5S-cruentol
Systematic Name
5S-Methyloctan-4S-ol
Synonyms
  • (4S,5S)-5-Methyloctan-4-ol
LM ID
LMFA05000487
Formula
C9H20O
Exact Mass
Calculate m/z
144.151415
Sum Composition
FOH 9:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
YLTHHPQUTLMNIF-IUCAKERBSA-N
InChi (Click to copy)
InChI=1S/C9H20O/c1-4-6-8(3)9(10)7-5-2/h8-10H,4-7H2,1-3H3/t8-,9-/m0/s1
SMILES (Click to copy)
CCC[C@H](O)[C@@H](C)CCC

Other Databases

CHEBI ID
178395
PubChem CID
11029963

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 173.05
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 2.87
Molar Refractivity 45.50

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Created at
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Updated at
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