Structure Database (LMSD)

H H HO OH H H H
Systematic Name
24-methylene-cholest-5-en-3β,23R-diol
Synonyms
LM ID
LMST01031107
Formula
C28H46O2
Exact Mass
Calculate m/z
414.34978
Sum Composition
ST 28:2;O2
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)
NMTGDMNIHVGVNP-CSEIBGEGSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-17(2)19(4)26(30)15-18(3)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-18,21-26,29-30H,4,8-16H2,1-3,5-6H3/t18-,21+,22+,23-,24+,25+,26-,27+,28-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])C[C@@H](O)C(=C)C(C)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Litophyton erectum (#1176642)
Anthozoa (#6101)
Marine natural products.,
Nat Prod Rep, 2011
Pubmed ID: 21152619

Other Databases

PubChem CID
52931377

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 455.82
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.10
Molar Refractivity 125.99

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Updated at
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