Structure Database (LMSD)

H O H O HO H H H
Common Name
Norselic acid C
Systematic Name
3-oxo-24-methylene-cholest-1,4-dien-18-oic acid
Synonyms
LM ID
LMST01031090
Formula
C28H40O3
Exact Mass
Calculate m/z
424.297745
Sum Composition
ST 28:5;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
JHPMFVKZPIBTMK-PBWAOFFKSA-N
InChi (Click to copy)
InChI=1S/C28H40O3/c1-17(2)18(3)6-7-19(4)23-10-11-25-22-9-8-20-16-21(29)12-14-27(20,5)24(22)13-15-28(23,25)26(30)31/h12,14,16-17,19,22-25H,3,6-11,13,15H2,1-2,4-5H3,(H,30,31)/t19-,22-,23-,24+,25+,27+,28+/m1/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C(O)=O)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Crella (#2638157)
Demospongiae (#6042)
Marine natural products.,
Nat Prod Rep, 2011
Pubmed ID: 21152619

Other Databases

PubChem CID
44557718

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 456.69
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.60
Molar Refractivity 124.44

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Updated at
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