Structure Database (LMSD)

Common Name
Combretanone D
Systematic Name
7β,23R-dihydroxy-9β,19-cyclolanost-24-en-3-one
Synonyms
LM ID
LMST01100060
Formula
C30H48O3
Exact Mass
Calculate m/z
456.360346
Sum Composition
ST 30:3;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Combretum (#99434)
Magnoliopsida (#3398)
Cycloartane triterpenes isolated from Combretum quadrangulare in a screening program for death-receptor expression enhancing activity.,
J Nat Prod, 2011
Pubmed ID: 21265555

String Representations

InChiKey (Click to copy)
QDIQNEFJFYZXIU-VOEAOCOZSA-N
InChi (Click to copy)
InChI=1S/C30H48O3/c1-18(2)14-20(31)15-19(3)21-8-10-28(7)25-22(32)16-23-26(4,5)24(33)9-11-29(23)17-30(25,29)13-12-27(21,28)6/h14,19-23,25,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21-,22+,23+,25+,27-,28+,29-,30+/m1/s1
SMILES (Click to copy)
[C@@]123CC[C@]4(C)[C@]([H])(CC[C@@]4(C)[C@]1([H])[C@@H](O)C[C@@]1([H])C(C)(C)C(CC[C@]21C3)=O)[C@H](C)C[C@@H](O)/C=C(\C)/C

Other Databases

CHEBI ID
69998
PubChem CID
51041311

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 486.85
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.89
Molar Refractivity 133.52

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Created at
14th Mar 2022
Updated at
14th Mar 2022