Structure Database (LMSD)

Common Name
Officinoterpenoside A2
Systematic Name
Synonyms
LM ID
LMPR0104050020
Status
Active
Exact Mass
Calculate m/z
672.299325
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)
SDFTUBMKOBALJG-HUGGKZTASA-N
InChi (Click to copy)
InChI=1S/C32H48O15/c1-12(35)7-13-8-14-15(36)9-18-31(2,3)19(46-29-26(42)24(40)21(37)16(10-33)44-29)5-6-32(18,4)20(14)23(39)28(13)47-30-27(43)25(41)22(38)17(11-34)45-30/h8,12,16-19,21-22,24-27,29-30,33-35,37-43H,5-7,9-11H2,1-4H3/t12?,16-,17-,18+,19+,21-,22-,24+,25+,26-,27-,29+,30+,32+/m1/s1
SMILES (Click to copy)
C1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@](C)(C)[C@]2([H])CC(=O)C3=CC(CC(C)O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=C3[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Salvia rosmarinus (#39367)
Magnoliopsida (#3398)
New terpenoid glycosides obtained from Rosmarinus officinalis L. aerial parts.,
Fitoterapia, 2014
Pubmed ID: 25200369

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 610.75
Topological Polar Surface Area 260.43
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 1.97
Molar Refractivity 166.46

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Created at
15th Oct 2020
Updated at
15th Oct 2020