Structure database (LMSD)

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LM IDLMST01031010
Common Nameergosteryl oleate
Systematic Nameergosta-5,7,22E-trien-3β-yl (9Z)-octadec-9-enoate
Synonyms22E-ergosta-5,7,22-trien-3β-yl (9Z)-octadec-9-enoate
Exact Mass
660.5845 (neutral)    Calculate m/z:
FormulaC46H76O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
PubChem CID25271616
CHEBI ID52377
InChIKeyVVZNLLXLOKRQPH-NZIRWOIASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings4Aromatic Rings0Rotatable Bonds21
 van der Waals
Molecular Volume
759.30Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP14.21Molar
Refractivity
207.32