Structure Database (LMSD)
Common Name
ergosteryl palmitoleate
Systematic Name
ergosta-5,7,22E-trien-3β-yl (9Z)-hexadec-9-enoate
Synonyms
- (22E)-ergosta-5,7,22-trien-3beta-yl (9Z)-hexadec-9-enoate
No other lipid differing only in stereochemistry/bond geometry found
3D model of ergosteryl palmitoleate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YNMORHVGYFUEDW-CPYZXPJNSA-N
InChi (Click to copy)
InChI=1S/C44H72O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,22-25,33-35,37,39-41H,8-12,15-21,26-32H2,1-7H3/b14-13-,23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1
SMILES (Click to copy)
C1C[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)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]
References
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
4
Aromatic Rings
0
Rotatable Bonds
19
Van der Waals Molecular Volume
724.70
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
13.43
Molar Refractivity
198.08
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Created at
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Updated at
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