Structure Database (LMSD)

Common Name
Officinoterpenoside A1
Systematic Name
Synonyms
LM ID
LMPR0104050019
Formula
Exact Mass
Calculate m/z
672.299325
Status
Active

Classification

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

String Representations

InChiKey (Click to copy)
NCVFPCPIHCRRII-VFTRKHKPSA-N
InChi (Click to copy)
InChI=1S/C32H48O15/c1-12(35)7-13-8-14-15(36)9-18-31(2,3)19(37)5-6-32(18,4)20(14)23(40)27(13)46-30-28(25(42)22(39)17(11-34)45-30)47-29-26(43)24(41)21(38)16(10-33)44-29/h8,12,16-19,21-22,24-26,28-30,33-35,37-43H,5-7,9-11H2,1-4H3/t12?,16-,17-,18+,19+,21-,22-,24+,25+,26-,28-,29+,30+,32+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)[C@@](C)(C)[C@]2([H])CC(=O)C3=CC(CC(C)O)=C(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=C3[C@@]12C

Other Databases

PubChem CID

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

Admin

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