Structure Database (LMSD)
Common Name
Myrrhanone A
Systematic Name
Synonyms
3D model of Myrrhanone A
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
Level 4 Class
References
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
Chem Pharm Bull (Tokyo), 2004
Pubmed ID:
15467235
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
Other Databases
PubChem CID
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