Structure Database (LMSD)

Common Name
phthiocerol
Systematic Name
(3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol
Synonyms
LM ID
LMFA05000692
Formula
C31H64O3
Exact Mass
Calculate m/z
484.485545
Sum Composition
FOH 31:0;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
HLQGVSDAPGNBGG-ITGKQZKFSA-N
InChi (Click to copy)
InChI=1S/C31H64O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(6-2)34-4/h28-33H,5-27H2,1-4H3/t28-,29+,30-,31+/m1/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@@H](OC)CC

References

Other Databases

CHEBI ID
59240
PubChem CID
45266798

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 571.23
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.23
Molar Refractivity 151.05

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Created at
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Updated at
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