Structure Database (LMSD)

Common Name
zymosteryl oleate
Systematic Name
5α-cholesta-8,24-dien-3β-yl (9Z)-octadec-9-enoate
Synonyms
LM ID
LMST01020034
Status
Active
Exact Mass
Calculate m/z
648.58453
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
PubChem CID

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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