Structure Database (LMSD)

Common Name
Squamone
Systematic Name
5-{11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]-5-oxoundecyl}-3-(2-oxopropyl)oxolan-2-one
Synonyms
LM ID
LMFA05000698
Formula
C35H62O7
Exact Mass
Calculate m/z
594.449555
Sum Composition
FOH 35:5;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
PAFMHAFYJMTISR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28,30-34,38-39H,3-26H2,1-2H3
SMILES (Click to copy)
C(C(O)C1CCC(O1)C(O)CCCCCCCCCCCC)CCCCC(=O)CCCCC1OC(=O)C(CC(=O)C)C1

Other Databases

HMDB ID
HMDB0035939
CHEBI ID
171852
PubChem CID
130901

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 642.95
Topological Polar Surface Area 114.27
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 8.99
Molar Refractivity 168.77

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Created at
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Updated at
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