Structure Database (LMSD)

H H HO O O H H H
Common Name
Nebrosteroid K
Systematic Name
Methyl 3β-hydroxy-cholest-5-en-19-oate
Synonyms
LM ID
LMST01010338
Formula
C28H46O3
Exact Mass
Calculate m/z
430.344695
Sum Composition
ST 28:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
RJUFSIGCWNUVCK-ROUDTPAMSA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(29)13-16-28(20,26(30)31-5)25(22)14-15-27(23,24)4/h9,18-19,21-25,29H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27-,28-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C(=O)OC)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Nephthea (#2632405)
Anthozoa (#6101)
Marine natural products.,
Nat Prod Rep, 2011
Pubmed ID: 21152619

Other Databases

CHEBI ID
188204
PubChem CID
42604056

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 464.61
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.83
Molar Refractivity 125.91

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Updated at
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