Structure Database (LMSD)

H H HO H H
Systematic Name
4α-methyl-ergosta-6,8(14)-dien-3β-ol
Synonyms
LM ID
LMST01031114
Formula
C29H46O
Exact Mass
Calculate m/z
410.354865
Sum Composition
ST 29:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
JXWWITGIOCSBLV-XQDHGAOQSA-N
InChi (Click to copy)
InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8-11,18-21,23-24,26-27,30H,12-17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,26-,27-,28+,29-/m0/s1
SMILES (Click to copy)
C12C=C[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])/C=C/[C@H](C)C(C)C)CCC=21

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Nephthea (#2632405)
Anthozoa (#6101)
Marine natural products.,
Nat Prod Rep, 2011
Pubmed ID: 21152619

Other Databases

PubChem CID
52931379

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 461.69
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.86
Molar Refractivity 128.54

Admin

Created at
-
Updated at
1st May 2021