Structure Database (LMSD)

H H H HO H
Common Name
24-Ethyllophenol
Systematic Name
4α-methyl-poriferast-7-en-3β-ol
Synonyms
LM ID
LMST01040242
Formula
C30H52O
Exact Mass
Calculate m/z
428.401815
Sum Composition
ST 30:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
IYIFZADLIMVECH-WWEWUDSVSA-N
InChi (Click to copy)
InChI=1S/C30H52O/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/h11,19-22,24-28,31H,8-10,12-18H2,1-7H3/t20-,21+,22+,24-,25+,26+,27+,28+,29-,30+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)[C@@H](C)[C@]2([H])CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CC[C@H](CC)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Saccharum officinarum (#4547)
Magnoliopsida (#3398)
Higher isoprenoids—II : Triterpenoids and steroids of Saccharum officinarum linn,
Tetrahedron, 1971

Other Databases

HMDB ID
HMDB0033829
PubChem CID
541368

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 484.27
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.56
Molar Refractivity 133.28

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Created at
-
Updated at
10th Mar 2021