Structure Database (LMSD)

Common Name
ergosteryl palmitoleate
Systematic Name
ergosta-5,7,22E-trien-3β-yl (9Z)-hexadec-9-enoate
Synonyms
  • (22E)-ergosta-5,7,22-trien-3beta-yl (9Z)-hexadec-9-enoate
LM ID
LMST01031011
Formula
C44H72O2
Exact Mass
Calculate m/z
632.55323
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
YNMORHVGYFUEDW-CPYZXPJNSA-N
InChi (Click to copy)
InChI=1S/C44H72O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,22-25,33-35,37,39-41H,8-12,15-21,26-32H2,1-7H3/b14-13-,23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1
SMILES (Click to copy)
C1C[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)CC2=CC=C3[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@@H](/C=C/[C@H](C)C(C)C)C)CC[C@]13[H]

References

Other Databases

CHEBI ID
52378
PubChem CID
25271606

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 4
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 724.70
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.43
Molar Refractivity 198.08

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Created at
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Updated at
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