Structure Database (LMSD)

Common Name
1-(O-alpha-D-glucopyranosyl)-29-keto-(1,3R,31R)-dotriacontanetriol
Systematic Name
1-(O-α-D-glucopyranosyl)-29-keto-(1,3R,31R)-dotriacontanetriol
Synonyms
LM ID
LMFA13010030
Formula
C38H74O9
Exact Mass
Calculate m/z
674.533285
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Fatty acyl glycosides of mono- and disaccharides [FA1301]

String Representations

InChiKey (Click to copy)
JDZCCUPQBXSRFJ-ROGCSJSBSA-N
InChi (Click to copy)
InChI=1S/C38H74O9/c1-31(40)29-33(42)26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-32(41)27-28-46-38-37(45)36(44)35(43)34(30-39)47-38/h31-32,34-41,43-45H,2-30H2,1H3/t31-,32-,34-,35-,36+,37-,38+/m1/s1
SMILES (Click to copy)
O([C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)CC[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C[C@H](O)C

Other Databases

CHEBI ID
131694
PubChem CID
42607364

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 1
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 730.07
Topological Polar Surface Area 158.98
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 9.22
Molar Refractivity 191.64

Admin

Created at
-
Updated at
13th Sep 2021