Structure Database (LMSD)

Common Name
Isoannonacin A
Systematic Name
5-{6,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one
Synonyms
LM ID
LMFA05000669
Formula
C35H64O7
Exact Mass
Calculate m/z
596.465205
Sum Composition
FOH 35:4;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)
DGQPZGGOYKKJLX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3
SMILES (Click to copy)
C(C(CCCCCC1OC(=O)C(CC(=O)C)C1)O)CCCC(C1OC(CC1)C(O)CCCCCCCCCCCC)O

Other Databases

HMDB ID
HMDB0041035
PubChem CID
128014

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 645.59
Topological Polar Surface Area 117.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 9.07
Molar Refractivity 170.29

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Updated at
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