Structure Database (LMSD)

Systematic Name
5α,6β-dihydroxy-24-methylenecholestan-3-one
Synonyms
LM ID
LMST01031062
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

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Plexaurella grisea (#204333)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
WRDZSRNTPLFBER-HNYNIOICSA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h17,19,21-25,30-31H,3,7-16H2,1-2,4-6H3/t19-,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@](CCC(=C)C(C)C)([H])C)CC[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2(O)CC(=O)C1

Other Databases

CHEBI ID
187534
PubChem CID
52931364

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 464.61
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.50
Molar Refractivity 126.47

Admin

Created at
-
Updated at
27th May 2021