Structure Database (LMSD)

Common Name
Eunicea sesquiterpenoid 7
Systematic Name
(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl (2E)-4-hydroxy-4-methylpent-2-enoate
Synonyms
LM ID
LMFA07010888
Formula
C20H28O5
Exact Mass
Calculate m/z
348.193675
Sum Composition
WE 20:6;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
WNLDPFSWPBREOU-SURQFZOFSA-N
InChi (Click to copy)
InChI=1S/C20H28O5/c1-13-6-9-17(22)14(2)7-8-16(15(3)21)18(12-13)25-19(23)10-11-20(4,5)24/h10-12,16,18,24H,2,6-9H2,1,3-5H3/b11-10+,13-12+/t16-,18-/m0/s1
SMILES (Click to copy)
C/C/1=C\[C@@H]([C@@H](CCC(=C)C(=O)CC1)C(=O)C)OC(=O)/C=C/C(C)(C)O

Other Databases

CHEBI ID
65877
PubChem CID
11703004

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 370.31
Topological Polar Surface Area 80.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.65
Molar Refractivity 96.88

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Created at
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Updated at
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