Structure Database (LMSD)

Common Name
5-dihydrostigmasterol
Systematic Name
stigmast-22E-en-3β-ol
Synonyms
  • (22E,24S)-24ethyl-5alpha-cholestan-3beta-ol
LM ID
LMST01030108
Formula
Exact Mass
Calculate m/z
414.386165
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bupleurum falcatum (#46367)
Magnoliopsida (#3398)
Studies on the Steroidal Components of Domestic Plants. XVIII. Components of the Root of Bupleurum falcatum L.,
Chem Pharm Bull (Tokyo) ., 1958

String Representations

InChiKey (Click to copy)
CSVWWLUMXNHWSU-OYQPQXIVSA-N
InChi (Click to copy)
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-27,30H,7,10-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@@H](CC)C(C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1

Other Databases

LIPIDBANK ID
SST9119
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 466.97
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.17
Molar Refractivity 128.66

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Created at
-
Updated at
16th Jan 2024