Structure Database (LMSD)

H H HO HO O H H H
Systematic Name
24-methylene-5β,6β-epoxy-cholest-5-en-3β,19-diol
Synonyms
LM ID
LMST01031068
Formula
C28H46O3
Exact Mass
Calculate m/z
430.344695
Sum Composition
ST 28:2;O3
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)
YKYRSLZEPGSBBI-NBLWQJQZSA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25-28(31-25)15-20(30)10-13-27(28,16-29)24(21)11-12-26(22,23)5/h17,19-25,29-30H,3,6-16H2,1-2,4-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27+,28-/m1/s1
SMILES (Click to copy)
[C@]12(C[C@H]3O[C@@]43C[C@@H](O)CC[C@]4(CO)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lobophytum (#205095)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID
14445211

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 454.89
Topological Polar Surface Area 52.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.88
Molar Refractivity 126.53

Admin

Created at
-
Updated at
27th May 2021