Structure Database (LMSD)
Systematic Name
22-hydroxy-25-hydroperoxycycloart-23E-en-3-one
Synonyms
LM ID
LMST01100040
Formula
Exact Mass
Calculate m/z
472.355261
Sum Composition
Status
Curated
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Trichilia casaretti
(#1640456)
Magnoliopsida
(#3398)
New hydroperoxycycloartane-complete chemical shifts assignment of 13 C and 1 H-and cytotoxicity evaluation of cycloartanes isolated from Trichilia casaretti,
Nat Prod Res, 2021
Nat Prod Res, 2021
Pubmed ID:
34881656
String Representations
InChiKey (Click to copy)
LGFMDBYEGRWZJF-RNWKAILJSA-N
InChi (Click to copy)
InChI=1S/C30H48O4/c1-19(21(31)11-13-25(2,3)34-33)20-10-14-28(7)23-9-8-22-26(4,5)24(32)12-15-29(22)18-30(23,29)17-16-27(20,28)6/h11,13,19-23,31,33H,8-10,12,14-18H2,1-7H3/b13-11+/t19-,20+,21?,22-,23-,27+,28-,29+,30-/m0/s1
SMILES (Click to copy)
C1CC(=O)C(C)(C)[C@]2([H])CC[C@@]3([H])[C@]4(C)CC[C@]([H])([C@H](C)C(O)/C=C/C(OO)(C)C)[C@@]4(C)CC[C@@]43C[C@]124
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
5
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
495.64
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
7.56
Molar Refractivity
134.88
Admin
Created at
10th Dec 2021
Updated at
10th Dec 2021