Structure Database (LMSD)
Common Name
Gigantetrocinone
Systematic Name
3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one
Synonyms
LM ID
LMFA05000660
Formula
Exact Mass
Calculate m/z
596.465205
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Gigantetrocinone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
QVMZZZFJAWBQSP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(37)32(38)22-23-33(39)34-24-21-29(41-34)18-15-14-16-19-30-26-28(25-27(2)36)35(40)42-30/h28-34,37-39H,3-26H2,1-2H3
SMILES (Click to copy)
CCCCCCCCCCCCCCC(C(O)CCC(O)C1OC(CC1)CCCCCC1OC(=O)C(C1)CC(C)=O)O
Other Databases
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
Admin
Created at
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Updated at
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