Structure Database (LMSD)

HO H OH OH
Common Name
Myrrhanol A
Systematic Name
Synonyms
LM ID
LMPR0106240001
Formula
C30H52O3
Exact Mass
Calculate m/z
460.391645
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)
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

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
42608309

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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