Structure Database (LMSD)

Common Name
episteryl oleate
Systematic Name
5α-ergosta-7,24(28)-dien-3β-yl (9Z)-octadec-9-enoate
Synonyms
LM ID
LMST01031008
Formula
C46H78O2
Exact Mass
Calculate m/z
662.60018
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)
WXTXUXMQBSJEQW-PIJZSGCZSA-N
InChi (Click to copy)
InChI=1S/C46H78O2/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/h15-16,27,35,37-39,41-43H,4,8-14,17-26,28-34H2,1-3,5-7H3/b16-15-/t37-,38+,39+,41-,42+,43+,45+,46-/m1/s1
SMILES (Click to copy)
C1C[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)C[C@]2([H])CC=C3[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CCC(=C)C(C)C)CC[C@]13[H]

Other Databases

CHEBI ID
52375
PubChem CID
25271605

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 4
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 761.94
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.43
Molar Refractivity 207.41

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Created at
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Updated at
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