Structure Database (LMSD)

Common Name
Liamocin B1
Systematic Name
Synonyms
LM ID
LMFA00000044
Formula
Exact Mass
Calculate m/z
926.58142
Status
Active

Classification

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)
AEJBPEGONUZZFK-KXXWGKSRSA-N
InChi (Click to copy)
InChI=1S/C46H86O18/c1-5-9-13-17-31(48)21-32(49)26-42(56)62-37(19-15-11-7-3)23-34(51)28-44(58)64-38(20-16-12-8-4)24-35(52)27-43(57)63-36(18-14-10-6-2)22-33(50)25-41(55)61-30-40(54)46(60)45(59)39(53)29-47/h31-40,45-54,59-60H,5-30H2,1-4H3/t31?,32?,33?,34?,35?,36?,37?,38?,39-,40-,45-,46-/m1/s1
SMILES (Click to copy)
C(CC(O)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

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 952.02
Topological Polar Surface Area 307.50
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 6.95
Molar Refractivity 242.37

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Created at
22nd Oct 2019
Updated at
5th Mar 2021