Structure Database (LMSD)

H HO H H H
Common Name
Dehydroconicasterol
Systematic Name
4,24-dimethylene-5α-cholest-8(14)-en-3β-ol
Synonyms
LM ID
LMST01031084
Formula
C29H46O
Exact Mass
Calculate m/z
410.354865
Sum Composition
ST 29:3;O
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)
RJRCACRXYJZOGV-RVDGZHJVSA-N
InChi (Click to copy)
InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20,23-24,26-27,30H,3,5,8-17H2,1-2,4,6-7H3/t20-,23-,24+,26+,27+,28-,29+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)C(C)C)CCC4=C3CC[C@@]2([H])C(=C)[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Theonella swinhoei (#37505)
Demospongiae (#6042)
Dehydroconicasterol and aurantoic acid, a chlorinated polyene derivative, from the Indonesian sponge Theonella swinhoei.,
J Nat Prod, 2009
Pubmed ID: 19961178

Other Databases

PubChem CID
52931373

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 461.69
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.15
Molar Refractivity 128.68

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Created at
-
Updated at
12th Mar 2021