Structure Database (LMSD)

Systematic Name
gorgostan-3β-ol
Synonyms
LM ID
LMST01060002
Formula
C30H52O
Exact Mass
Calculate m/z
428.401815
Sum Composition
ST 30:1;O
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
Acanthaster planci (#133434)
Asteroidea (#7588)
Gorgostanol, a novel C30 sterol from an asteroid, Acanthaster planci

String Representations

InChiKey (Click to copy)
HSYBQACFKPFBJN-SMBVQPOTSA-N
InChi (Click to copy)
InChI=1S/C30H52O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h18-27,31H,8-17H2,1-7H3/t19?,20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30-/m1/s1
SMILES (Click to copy)
O[C@H]1CC[C@@]2([C@@]3([H])CC[C@]4(C)[C@@H](C([C@H]5C[C@]5(C)[C@H](C)C(C)C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C1)C

Other Databases

PubChem CID
42608417

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 474.55
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.25
Molar Refractivity 131.12

Admin

Created at
-
Updated at
8th Mar 2021