Structure Database (LMSD)

Common Name
Myrrhanone A
Systematic Name
Synonyms
LM ID
LMPR0106240004
Status
Active
Exact Mass
Calculate m/z
458.375995
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
DRLJOZRXEKMJSC-PAUBAIEHSA-N
InChi (Click to copy)
InChI=1S/C30H50O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-26,31,33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26?,29-,30+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CO)\C)[C@@](O)(C)CC[C@@]2([H])C(C)(C)C1=O

References

Reference
Absolute stereostructures of polypodane-type triterpenes, myrrhanol A and myrrhanone A, from guggul-gum resin (the resin of Balsamodendron mukul).
Chem Pharm Bull (Tokyo), 2004
DOI: 10.1248/cpb.52.1200
PMID: 15467235

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Commiphora mukul (#2067815)
Magnoliopsida (#3398)
Absolute stereostructures of polypodane-type triterpenes, myrrhanol A and myrrhanone A, from guggul-gum resin (the resin of Balsamodendron mukul).,
Chem Pharm Bull (Tokyo), 2004
Pubmed ID: 15467235

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 518.65
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.90
Molar Refractivity 140.03

Admin

Created at
26th Feb 2021
Updated at
26th Feb 2021