Structure Database (LMSD)

Common Name
22Z-dehydrocholesterol
Systematic Name
cholesta-5,22Z-dien-3β-ol
Synonyms
LM ID
LMST01010317
Status
Active
Exact Mass
Calculate m/z
384.339215
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
UPGTYLFCVNHBTN-MMEGKJBPSA-N
InChi (Click to copy)
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-9,18-19,21-25,28H,7,10-17H2,1-5H3/b8-6-/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C\CC(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Placopecten (#6576)
Bivalvia (#6544)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 429.73
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.45
Molar Refractivity 119.47

Admin

Created at
-
Updated at
27th May 2021