LIPID MAPS

Structure Database (LMSD)

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Common Name

Officinoterpenoside A2

Systematic Name

Synonyms

LM ID

LMPR0104050020

Formula

C₃₂H₄₈O₁₅

Exact Mass

Calculate m/z

672.299325

Status

Active

Show lipids differing only in stereochemistry/bond geometry

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

Other Databases

PubChem CID

171120742

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