Structure Database (LMSD)

Common Name
Liamocin B2
Systematic Name
Synonyms
LM ID
LMFA00000045
Formula
C48H88O19
Exact Mass
Calculate m/z
968.591985
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Other Fatty Acyls [FA00]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aureobasidium pullulans (#5580)
Dothideomycetes (#147541)
Structural characterization of novel extracellular liamocins (mannitol oils) produced by Aureobasidium pullulans strain NRRL 50380.,
Carbohydr Res, 2013
Pubmed ID: 23435167

String Representations

InChiKey (Click to copy)
SOGLLJQMDVDVFY-DABPNMDRSA-N
InChi (Click to copy)
InChI=1S/C48H88O19/c1-6-10-14-18-33(51)22-34(52)25-44(58)65-37(19-15-11-7-2)23-35(53)26-45(59)66-38(20-16-12-8-3)24-36(54)27-46(60)67-39(21-17-13-9-4)28-40(64-32(5)50)29-43(57)63-31-42(56)48(62)47(61)41(55)30-49/h33-42,47-49,51-56,61-62H,6-31H2,1-5H3/t33?,34?,35?,36?,37?,38?,39?,40?,41-,42-,47-,48-/m1/s1
SMILES (Click to copy)
C(CC(OC(=O)C)CC(OC(CC(O)CC(OC(CC(O)CC(OC(CC(O)CC(O)CCCCC)=O)CCCCC)=O)CCCCC)=O)CCCCC)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

Other Databases

PubChem CID
171120432

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 992.77
Topological Polar Surface Area 313.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 19
logP 7.52
Molar Refractivity 251.92

Admin

Created at
22nd Oct 2019
Updated at
12th Feb 2021