Structure Database (LMSD)

Common Name
22S-hydroxy-24-methylene-cholesterol
Systematic Name
24-methylene-cholest-5-en-3β,22S-diol
Synonyms
LM ID
LMST01031119
Formula
Exact Mass
Calculate m/z
414.34978
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Arabidopsis thaliana (#3702)
Magnoliopsida (#3398)
Insights into the function and evolution of P450s in plant steroid metabolism.,
Phytochemistry, 2009
Pubmed ID: 19818976

String Representations

InChiKey (Click to copy)
ABTDMVGTVHLKEM-FPVAKRSQSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17,19,21-26,29-30H,3,8-16H2,1-2,4-6H3/t19-,21-,22-,23+,24-,25-,26-,27-,28+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@@H](O)CC(=C)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

PubChem CID

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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Created at
-
Updated at
11th Jun 2021