Structure Database (LMSD)

Common Name
Officinoterpenoside A1
Systematic Name
Synonyms
LM ID
LMPR0104050019
Formula
C32H48O15
Exact Mass
Calculate m/z
672.299325
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Abietane diterpenoids [PR010405]

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
171120741

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