Structure Database (LMSD)

Common Name
fecosteryl palmitoleate
Systematic Name
5α-ergosta-8,24(28)-dien-3β-yl (9Z)-hexadec-9-enoate
Synonyms
LM ID
LMST01031013
Formula
C44H74O2
Exact Mass
Calculate m/z
634.56888
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
VXMWPGVHCCYQEO-JKUHGSQXSA-N
InChi (Click to copy)
InChI=1S/C44H74O2/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/h13-14,33,35-37,39-40H,4,8-12,15-32H2,1-3,5-7H3/b14-13-/t35-,36+,37+,39-,40+,43+,44-/m1/s1
SMILES (Click to copy)
C1C[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)C[C@]2([H])CCC3=C([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CCC(=C)C(C)C)CC[C@]13[H]

Other Databases

CHEBI ID
52380
PubChem CID
25271608

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 4
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 727.34
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.79
Molar Refractivity 198.25

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Created at
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Updated at
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