Structure Database (LMSD)

Systematic Name
24-methylene-cholest-5-en-3β,17α,22S-triol
Synonyms
LM ID
LMST01031108
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

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KBTPEFUFGHDLIZ-VKIAQROPSA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-17(2)18(3)15-25(30)19(4)28(31)14-11-24-22-8-7-20-16-21(29)9-12-26(20,5)23(22)10-13-27(24,28)6/h7,17,19,21-25,29-31H,3,8-16H2,1-2,4-6H3/t19-,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@@](O)([C@@](C)([H])[C@@H](O)CC(=C)C(C)C)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
187081
PubChem CID
52931378

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 464.61
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.50
Molar Refractivity 127.96

Admin

Created at
-
Updated at
-