Structure Database (LMSD)

Common Name
2,22-dideoxy-23-hydroxyecdysone
Systematic Name
3β,14α,23S,25-tetrahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010600
Formula
C27H44O5
Exact Mass
Calculate m/z
448.318875
Sum Composition
ST 27:2;O5
Status
Active
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
Bombyx mori (#7091)
Insecta (#50557)
2,22-Dideoxy-23-Hydroxyecdysone and its 3-Phosphate from Ovaries of the Silkworm, Bombyx mori,
Nat Prod Letts, 2000

String Representations

InChiKey (Click to copy)
DOODXECBAIMQQQ-SKYCAMSBSA-N
InChi (Click to copy)
InChI=1S/C27H44O5/c1-16(12-18(29)15-24(2,3)31)19-8-11-27(32)21-14-23(30)22-13-17(28)6-9-25(22,4)20(21)7-10-26(19,27)5/h14,16-20,22,28-29,31-32H,6-13,15H2,1-5H3/t16-,17+,18+,19-,20+,22+,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@](CC[C@]4([C@@]3(O)CC[C@]4([H])[C@H](C)C[C@H](O)CC(O)(C)C)C)([H])[C@]21C

Other Databases

PubChem CID
171117805

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 464.89
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.91
Molar Refractivity 125.80

Admin

Created at
10th Oct 2023
Updated at
10th Oct 2023