Structure Database (LMSD)

O H H H O
Common Name
zymosteryl oleate
Systematic Name
5α-cholesta-8,24-dien-3β-yl (9Z)-octadec-9-enoate
Synonyms
LM ID
LMST01020034
Formula
C45H76O2
Exact Mass
Calculate m/z
648.58453
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
UQDRGTMESOOVKB-LBIJMCEOSA-N
InChi (Click to copy)
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,23,36-38,40-41H,7-13,16-22,24-34H2,1-6H3/b15-14-/t36-,37+,38+,40-,41+,44+,45-/m1/s1
SMILES (Click to copy)
C1C[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)C[C@]2([H])CCC3=C([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CC/C=C(/C)\C)CC[C@]13[H]

References

Other Databases

CHEBI ID
52384
PubChem CID
25271593

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 4
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 744.64
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.33
Molar Refractivity 202.94

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Created at
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Updated at
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