Structure Database (LMSD)

Common Name
Cardanolide skeleton
Systematic Name
Synonyms
LM ID
LMST01120000
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cardanolides and derivatives [ST0112]

String Representations

InChiKey (Click to copy)
AQARKTASOBROAE-OCYOQFCJSA-N
InChi (Click to copy)
InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16?,17-,18+,19+,20-,22-,23+/m0/s1
SMILES (Click to copy)
[C@]12(CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@]3([H])COC(=O)C3)CC[C@]21[H])[H]

Other Databases

CHEBI ID
35543
PubChem CID
114951

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 359.60
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.88
Molar Refractivity 99.39

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Created at
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Updated at
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