Structure database (LMSD)

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LM IDLMST01020034
Common Namezymosteryl oleate
Systematic Name5α-cholesta-8,24-dien-3β-yl (9Z)-octadec-9-enoate
Synonyms-
Exact Mass
648.5845 (neutral)    Calculate m/z:
FormulaC45H76O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
PubChem CID25271593
CHEBI ID52384
InChIKeyUQDRGTMESOOVKB-LBIJMCEOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms47Rings4Aromatic Rings0Rotatable Bonds21
 van der Waals
Molecular Volume
744.64Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP14.33Molar
Refractivity
202.94