Structure Database (LMSD)

Common Name
Secogorgosterol
Systematic Name
3β,11-dihydroxy-9,11-secogorgost-5-en-9-one
Synonyms
LM ID
LMST01060039
Formula
C30H50O3
Exact Mass
Calculate m/z
458.375995
Sum Composition
ST 30:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Gorgosterols and derivatives [ST0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Klyxum flaccidum (#1382569)
Anthozoa (#6101)
New bioactive steroids from the soft coral Klyxum flaccidum,
RSC Advances, 2015

String Representations

InChiKey (Click to copy)
HEVOJXUNAUSRIF-BMYIKSCUSA-N
InChi (Click to copy)
InChI=1S/C30H50O3/c1-18(2)20(4)30(7)17-26(30)19(3)24-10-11-25(29(24,6)14-15-31)23-9-8-21-16-22(32)12-13-28(21,5)27(23)33/h8,18-20,22-26,31-32H,9-17H2,1-7H3/t19-,20+,22-,23-,24+,25-,26+,28-,29+,30+/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@@]([H])([C@]3([H])CC[C@]([H])([C@H](C)[C@H]4C[C@]4(C)[C@H](C)C(C)C)[C@@]3(C)CCO)C(=O)[C@@]12C

Other Databases

PubChem CID
386853

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 499.21
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.99
Molar Refractivity 135.57

Admin

Created at
25th Oct 2021
Updated at
25th Oct 2021