Structure Database (LMSD)

Common Name
lanosteryl palmitoleate
Systematic Name
lanosta-8,24-dien-3β-yl (9Z)-hexadec-9-enoate
Synonyms
LM ID
LMST01020033
Status
Active
Exact Mass
Calculate m/z
662.60018
Formula
C46H78O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]

String Representations

InChiKey (Click to copy)
ZQYLHZCSMYSLQS-MMTWXXDWSA-N
InChi (Click to copy)
InChI=1S/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h15-16,24,36-37,40-41H,10-14,17-23,25-34H2,1-9H3/b16-15-/t36-,37-,40+,41+,44-,45-,46+/m1/s1
SMILES (Click to copy)
C1C[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)C(C)(C)[C@]2([H])CCC3=C([C@]21C)CC[C@]1(C)[C@@]([H])([C@@H](CC/C=C(/C)\C)C)CC[C@]13C

References

Other Databases

CHEBI ID
52383
PubChem CID
25271592

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 4
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 761.94
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.57
Molar Refractivity 207.48

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Created at
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Updated at
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