Structure Database (LMSD)

H H HO HO OH H H H
Systematic Name
24-methylene-cholest-5-en-3β,7β,19-triol
Synonyms
LM ID
LMST01031067
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]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
ASVPJZYKMFULLZ-PUCLLVMASA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-17(2)18(3)6-7-19(4)22-8-9-23-26-24(11-12-27(22,23)5)28(16-29)13-10-21(30)14-20(28)15-25(26)31/h15,17,19,21-26,29-31H,3,6-14,16H2,1-2,4-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28-/m1/s1
SMILES (Click to copy)
[C@]12([C@@H](O)C=C3C[C@@H](O)CC[C@]3(CO)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lobophytum (#205095)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID
12069908

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 464.61
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.36
Molar Refractivity 127.89

Admin

Created at
-
Updated at
27th May 2021