Structure Database (LMSD)

Common Name
Cuscutic resinoside A
Systematic Name
(11S)-hydroxyhexadecanoic acid 11-O-α-L-(4-O-2R,3R-nilylrhamnopyranosyl)-(1->2)-O-α-L-rhamnopyranosyl-(1,2-lactone)
Synonyms
LM ID
LMSL05000008
Formula
C32H56O12
Exact Mass
Calculate m/z
632.37718
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Other acyl sugars [SL05]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cuscuta chinensis (#267557)
Magnoliopsida (#3398)
Astonishing diversity of natural surfactants: 1. Glycosides of fatty acids and alcohols.,
Lipids, 2004
Pubmed ID: 15691016

String Representations

InChiKey (Click to copy)
GITOCQGOURWXPL-QLLMIGPNSA-N
InChi (Click to copy)
InChI=1S/C32H56O12/c1-7-16-32(6)17-14-12-10-8-9-11-13-15-22(34)41-28-27(43-30-25(37)24(36)23(35)20(4)39-30)26(21(5)40-31(28)44-32)42-29(38)18(2)19(3)33/h18-21,23-28,30-31,33,35-37H,7-17H2,1-6H3/t18-,19-,20+,21+,23+,24-,25-,26+,27-,28-,30+,31+,32+/m1/s1
SMILES (Click to copy)
C1(O[C@@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](OC([C@H](C)[C@@H](C)O)=O)[C@H](C)O[C@H]2O[C@](CCC)(C)CCCCCCCCC1)=O

Other Databases

PubChem CID
56940687

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 3
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 625.28
Topological Polar Surface Area 178.72
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 6.32
Molar Refractivity 164.26

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Created at
-
Updated at
26th Oct 2021