Structure Database (LMSD)

Common Name
1-(O-alpha-D-mannopyranosyl)-3-keto-(1,27R)-octacosanediol
Systematic Name
1-(O-α-D-mannopyranosyl)-3-keto-(1,27R)-octacosanediol
Synonyms
LM ID
LMFA13010021
Status
Active
Exact Mass
Calculate m/z
602.47577
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
HOQFSYQZOYFFAM-DTRPDDDCSA-N
InChi (Click to copy)
InChI=1S/C34H66O8/c1-28(36)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-29(37)25-26-41-34-33(40)32(39)31(38)30(27-35)42-34/h28,30-36,38-40H,2-27H2,1H3/t28-,30-,31-,32+,33+,34+/m1/s1
SMILES (Click to copy)
O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)CCC(=O)CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C

References

Reference
Gambacorta et al. Phytochemistry, 1998, 48(5), 801-805
Comments
Submitted by Henry Boumann, Netherlands

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 652.08
Topological Polar Surface Area 138.75
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 8.40
Molar Refractivity 171.27

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Created at
-
Updated at
13th Sep 2021