Structure Database (LMSD)

O H OH OH
Common Name
Myrrhanone A
Systematic Name
Synonyms
LM ID
LMPR0106240004
Formula
C30H50O3
Exact Mass
Calculate m/z
458.375995
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Polypodane, malabaricane and podiodane triterpenoids [PR010624]

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

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
171120623

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