Structure Database (LMSD)

Common Name
Integristerone A 25-acetate
Systematic Name
25-acetoxy-1β,2β,3β,14α,20,22R-hexahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010587
Formula
C29H46O9
Exact Mass
Calculate m/z
538.314185
Sum Composition
ST 29:3;O9
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
Silene brahuica (#1937749)
Magnoliopsida (#3398)
Phytoecdysteroids of plants of the genusSilene XX. Integristerone A 25-acetate from Silene brahuica,
Chem Nat Comp, 1999

String Representations

InChiKey (Click to copy)
QMXDANIONYZQEX-NAIDWPAJSA-N
InChi (Click to copy)
InChI=1S/C29H46O9/c1-15(30)38-25(2,3)10-9-22(33)28(6,36)21-8-12-29(37)17-13-19(31)18-14-20(32)23(34)24(35)27(18,5)16(17)7-11-26(21,29)4/h13,16,18,20-24,32-37H,7-12,14H2,1-6H3/t16-,18-,20+,21-,22+,23+,24+,26+,27+,28+,29+/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@](O)(C)[C@H](O)CCC(OC(C)=O)(C)C)[H])=O

Other Databases

PubChem CID
21592302

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 532.01
Topological Polar Surface Area 164.75
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 3.40
Molar Refractivity 141.12

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Created at
4th Oct 2023
Updated at
4th Oct 2023