Structure Database (LMSD)

Common Name
24-ethylidene Iophenol
Systematic Name
4α-methyl-24Z-ethylidene-cholest-7-en-3β-ol
Synonyms
LM ID
LMST01040144
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
Sum Composition
ST 30:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
LPZCCMIISIBREI-JXMPMKKESA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1
SMILES (Click to copy)
C12=CC[C@@]3([H])[C@H](C)[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC/C(=C/C)/C(C)C)CC[C@@]21[H]

Other Databases

KEGG ID
C11523
CHEBI ID
33203
PubChem CID
9548595

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 481.63
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.48
Molar Refractivity 133.25

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Created at
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Updated at
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