Structure Database (LMSD)
Common Name
Myrrhanone B
Systematic Name
Synonyms
3D model of Myrrhanone B
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)
RLNHWDNOTXLOJQ-IQOMNXLNSA-N
InChi (Click to copy)
InChI=1S/C30H48O4/c1-21(13-9-15-23(3)27(32)33)11-8-12-22(2)14-10-16-25-29(6)19-18-26(31)28(4,5)24(29)17-20-30(25,7)34/h11,14-15,24-25,34H,8-10,12-13,16-20H2,1-7H3,(H,32,33)/b21-11+,22-14+,23-15+/t24-,25?,29-,30+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C(=O)O)\C)[C@@](O)(C)CC[C@@]2([H])C(C)(C)C1=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
2
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
524.80
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
7.71
Molar Refractivity
140.09
Admin
Created at
26th Feb 2021
Updated at
26th Feb 2021