Structure Database (LMSD)

Common Name
(-)-20-Acetoy-9-hydroxy-1,6,14-rhamnofolane-triene-3,13-dione
Systematic Name
Synonyms
LM ID
LMPR0104320001
Formula
C22H28O5
Exact Mass
Calculate m/z
372.193675
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Rhamnofolane and daphnane diterpenoids [PR010432]

String Representations

InChiKey (Click to copy)
QGMWYPVORBWEBD-RJFKWGFDSA-N
InChi (Click to copy)
InChI=1S/C22H28O5/c1-11(2)20-18-9-15(10-27-14(5)23)8-16-17(6-12(3)21(16)25)22(18,26)13(4)7-19(20)24/h6,9,13,16-18,26H,7-8,10H2,1-5H3/t13-,16-,17-,18+,22+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC(COC(=O)C)=C[C@@]3([H])/C(=C(/C)\C)/C(=O)C[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O

Other Databases

CHEBI ID
196997
PubChem CID
42608248

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 380.19
Topological Polar Surface Area 80.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.50
Molar Refractivity 101.68

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Created at
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Updated at
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