Structure Database (LMSD)

Common Name
Armatinol B
Systematic Name
19-acetoxy-24-methylenecholestan-3β,5α,6β-triol
Synonyms
LM ID
LMST01031164
Formula
C30H50O5
Exact Mass
Calculate m/z
490.365825
Sum Composition
ST 30:2;O5
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)
LAVASOSSYAPADQ-WVMCKFTRSA-N
InChi (Click to copy)
InChI=1S/C30H50O5/c1-18(2)19(3)7-8-20(4)24-9-10-25-23-15-27(33)30(34)16-22(32)11-14-29(30,17-35-21(5)31)26(23)12-13-28(24,25)6/h18,20,22-27,32-34H,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](O)[C@@]3(O)C[C@@H](O)CC[C@]3(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
11386309

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 516.79
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.41
Molar Refractivity 139.43

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