Structure Database (LMSD)

Common Name
Myrrhanol A
Systematic Name
Synonyms
LM ID
LMPR0106240001
Status
Active
Exact Mass
Calculate m/z
460.391645
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)
KKOJENOIJUTRDK-FHILKHTASA-N
InChi (Click to copy)
InChI=1S/C30H52O3/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/h11,14-15,25-27,31-33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26?,27-,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)[C@H]1O

References

Reference
Chemical & Pharmaceutical Bulletin, 2004, Vol. 52, No. 10 1200.

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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 521.29
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 7.98
Molar Refractivity 141.54

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Updated at
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