Structure Database (LMSD)

Common Name
24R,25,30-trihydroxy-9,19-cycloartane-3-one
Systematic Name
24R,25,30-trihydroxy-9β,19-cyclo-lanostane-3-one
Synonyms
LM ID
LMST01100032
Formula
C30H50O4
Exact Mass
Calculate m/z
474.37091
Sum Composition
ST 30:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cycloartanols and derivatives [ST0110]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aphanamixis polystachya (#201010)
Magnoliopsida (#3398)
Two new cytotoxic cycloartane triterpenoids from Aphanamixis polystachya (Wall.) R. N. Parker.,
Nat Prod Res, 2021
Pubmed ID: 34100676

String Representations

InChiKey (Click to copy)
HDFWNFMKVWBHTE-GCRPKYGSSA-N
InChi (Click to copy)
InChI=1S/C30H50O4/c1-19(7-10-24(33)26(4,5)34)20-11-13-30(18-31)22-9-8-21-25(2,3)23(32)12-14-28(21)17-29(22,28)16-15-27(20,30)6/h19-22,24,31,33-34H,7-18H2,1-6H3/t19-,20-,21+,22-,24-,27-,28-,29+,30-/m1/s1
SMILES (Click to copy)
C1C[C@@]23C[C@]42CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3([H])[C@]2(CO)CC[C@]([H])([C@@](C)([H])CC[C@@H](O)C(O)(C)C)[C@@]12C

Other Databases

PubChem CID
171118850

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 498.28
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.37
Molar Refractivity 135.52

Admin

Created at
10th Jun 2021
Updated at
10th Jun 2021