Structure Database (LMSD)
Systematic Name
4α-methyl-ergosta-6,8(14)-dien-3β-ol
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of
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)
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
Nat Prod Rep, 2011
Pubmed ID:
21152619
Other Databases
PubChem CID
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