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
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)
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

HMDB ID
HMDB0040919
PubChem CID
10438502

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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