Structure Database (LMSD)

Common Name
Podecdysone B
Systematic Name
2β,3β,20R,22R,25-pentahydroxy-5β-cholesta-8,14-dien-6-one
Synonyms
  • (22R,22R)-2beta,3beta,20,22,25-pentahydroxy-5beta-cholesta-8,14-dien-6-one
LM ID
LMST01010627
Formula
C27H42O6
Exact Mass
Calculate m/z
462.298141
Sum Composition
ST 27:3;O6
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Podocarpus elatus (#75982)
Pinopsida (#58019)
No citation found

String Representations

InChiKey (Click to copy)
AEFMTBQZWMUASH-IILZZRPCSA-N
InChi (Click to copy)
InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1
SMILES (Click to copy)
C12CC([C@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)C=1CC[C@@]1(C)C2=CC[C@@]1([C@](O)(C)[C@H](O)CCC(O)(C)C)[H])=O

Other Databases

KEGG ID
C08832
CHEBI ID
28688
PubChem CID
441831

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 471.04
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.24
Molar Refractivity 127.75

Admin

Created at
4th Dec 2025
Updated at
4th Dec 2025