Structure Database (LMSD)

Systematic Name
22R,23S-epoxy-5α-campest-9(11)-en-3β,6α,20S-triol
Synonyms
  • 22R,23S-epoxy-24S-methyl-5alpha-cholest-9(11)-en-3beta,6alpha,20S-triol
LM ID
LMST01031077
Formula
C28H46O4
Exact Mass
Calculate m/z
446.33961
Sum Composition
ST 28:2;O4
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
Patiria pectinifera (#7594)
Asteroidea (#7588)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
LJBWFFAXMMVBPM-GFMLFUBMSA-N
InChi (Click to copy)
InChI=1S/C28H46O4/c1-15(2)16(3)24-25(32-24)28(6,31)23-8-7-19-18-14-22(30)21-13-17(29)9-11-26(21,4)20(18)10-12-27(19,23)5/h10,15-19,21-25,29-31H,7-9,11-14H2,1-6H3/t16-,17-,18-,19-,21+,22-,23-,24-,25+,26+,27-,28+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@](O)(C)[C@@H]5O[C@H]5[C@@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])C[C@H](O)[C@@]2([H])C[C@@H](O)C1

Other Databases

CHEBI ID
178557
PubChem CID
52931369

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 463.68
Topological Polar Surface Area 73.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.14
Molar Refractivity 128.44

Admin

Created at
-
Updated at
27th May 2021