Structure Database (LMSD)

Common Name
Nebrosteroid L
Systematic Name
3β-hydroxy-6β-acetoxy-24-methylene-cholest-5-en-19-al
Synonyms
LM ID
LMST01031112
Formula
C30H46O4
Exact Mass
Calculate m/z
470.33961
Sum Composition
ST 30:4;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
unclassified Litophyton (#2641924)
Anthozoa (#6101)
Marine natural products.,
Nat Prod Rep, 2011
Pubmed ID: 21152619

String Representations

InChiKey (Click to copy)
IBIAIUYXFVWVBU-VGBUTIAVSA-N
InChi (Click to copy)
InChI=1S/C30H46O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-28-26(12-13-29(24,25)6)30(17-31)14-11-23(33)15-22(30)16-27(28)34-21(5)32/h16-18,20,23-28,33H,3,7-15H2,1-2,4-6H3/t20-,23+,24-,25+,26+,27+,28+,29-,30-/m1/s1
SMILES (Click to copy)
[C@]12([C@@H](OC(=O)C)C=C3C[C@@H](O)CC[C@]3(C([H])=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

CHEBI ID
187976
PubChem CID
42604057

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 502.72
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.85
Molar Refractivity 135.93

Admin

Created at
-
Updated at
-