Structure Database (LMSD)

Common Name
22-deoxyInokosterone
Systematic Name
2β,3β,14α,20R,26-pentahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010605
Formula
C27H44O6
Exact Mass
Calculate m/z
464.31379
Sum Composition
ST 27:2;O6
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
Manduca sexta (#7130)
Insecta (#50557)
The metabolism of 4- 14 C-22, 25-bisdeoxyecdysone during larval development in the tobacco hornworm, Manduca sexta (L.).,
Steroids, 1972
Pubmed ID: 5042697

String Representations

InChiKey (Click to copy)
RRRLPWJVDIZKNK-PNCGVOCMSA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-16(15-28)6-5-9-26(4,32)23-8-11-27(33)18-12-20(29)19-13-21(30)22(31)14-24(19,2)17(18)7-10-25(23,27)3/h12,16-17,19,21-23,28,30-33H,5-11,13-15H2,1-4H3/t16?,17-,19-,21+,22-,23-,24+,25+,26-,27+/m0/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)CCCC(C)CO)[H])=O

Other Databases

PubChem CID
152743394

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 473.68
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.17
Molar Refractivity 127.70

Admin

Created at
14th Dec 2023
Updated at
14th Dec 2023