Structure Database (LMSD)

Common Name
Pentalenic acid
Systematic Name
Pentalenic acid
Synonyms
LM ID
LMPR0103890001
Formula
C15H22O3
Exact Mass
Calculate m/z
250.156895
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Other sesquiterpenoids [PR010389]

String Representations

InChiKey (Click to copy)
WBLTVUMJMJIOGQ-YCGCYHNXSA-N
InChi (Click to copy)
InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/t8-,10+,11-,12-,15+/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@@]3([C@@]([H])(CC[C@H]3C)C(C(O)=O)=C1)CC(C)(C)[C@@H]2O

Other Databases

CHEBI ID
68665
PubChem CID
10988713
Cayman ID
33532

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 252.07
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.74
Molar Refractivity 68.45

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Updated at
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