Structure Database (LMSD)

Common Name
Armatinol A
Systematic Name
19-acetoxy-5β,6β-epoxy-24-methylenecholestan-3β-ol
Synonyms
LM ID
LMST01031163
Formula
C30H48O4
Exact Mass
Calculate m/z
472.35526
Sum Composition
ST 30:3;O4
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
Litophyton (#360998)
Anthozoa (#6101)
New nardosinanes and 19-oxygenated ergosterols from the soft coral Nephthea armata collected in Taiwan.,
J Nat Prod, 2004
Pubmed ID: 15387641

String Representations

InChiKey (Click to copy)
GRJLJZNDSQXXQB-BVNPTOFLSA-N
InChi (Click to copy)
InChI=1S/C30H48O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-23-15-27-30(34-27)16-22(32)11-14-29(30,17-33-21(5)31)26(23)12-13-28(24,25)6/h18,20,22-27,32H,3,7-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-/m1/s1
SMILES (Click to copy)
[C@]12(C[C@H]3O[C@@]43C[C@@H](O)CC[C@]4(COC(C)=O)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
11225240

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 495.64
Topological Polar Surface Area 59.06
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 7.45
Molar Refractivity 136.08

Admin

Created at
3rd Feb 2021
Updated at
3rd Feb 2021