Structure Database (LMSD)

Common Name
ergosteryl oleate
Systematic Name
ergosta-5,7,22E-trien-3β-yl (9Z)-octadec-9-enoate
Synonyms
  • 22E-ergosta-5,7,22-trien-3beta-yl (9Z)-octadec-9-enoate
LM ID
LMST01031010
Formula
C46H76O2
Exact Mass
Calculate m/z
660.58453
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
VVZNLLXLOKRQPH-NZIRWOIASA-N
InChi (Click to copy)
InChI=1S/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,24-27,35-37,39,41-43H,8-14,17-23,28-34H2,1-7H3/b16-15-,25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1
SMILES (Click to copy)
C1C[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)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]

Other Databases

CHEBI ID
52377
PubChem CID
25271616

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 4
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 759.30
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.21
Molar Refractivity 207.32

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Created at
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Updated at
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