Structure Database (LMSD)

Common Name
Integristerone A 20,22-acetonide
Systematic Name
1β,2β,3β,14α,25-pentahydroxy-20-22R-[isopropylidenebis(oxy)]-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010534
Formula
C30H48O8
Exact Mass
Calculate m/z
536.33492
Sum Composition
ST 30:3;O8
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
Leuzea carthamoides (#362630)
Magnoliopsida (#3398)
Additional minor ecdysteroid components of Leuzea carthamoides.,
Steroids, 2008
Pubmed ID: 18243263

String Representations

InChiKey (Click to copy)
HJVDUXDOWYFHPW-VDDNSLTKSA-N
InChi (Click to copy)
InChI=1S/C30H48O8/c1-25(2,35)11-10-22-29(7,38-26(3,4)37-22)21-9-13-30(36)17-14-19(31)18-15-20(32)23(33)24(34)28(18,6)16(17)8-12-27(21,30)5/h14,16,18,20-24,32-36H,8-13,15H2,1-7H3/t16-,18-,20+,21-,22+,23+,24+,27+,28+,29+,30+/m0/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@@H](O)[C@@H](O)[C@@H](O)[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@]1(OC(C)(C)O[C@@H]1CCC(O)(C)C)C)[H])=O

Other Databases

PubChem CID
70684796

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 530.80
Topological Polar Surface Area 140.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 4.91
Molar Refractivity 143.90

Admin

Created at
5th May 2023
Updated at
5th May 2023