In-Silico Structure Database (LMISSD)

OH O HO O O OH OH HO HO O OH H NH O OH H
Common Name
LacCer(d18:1/18:0)
Systematic Name
N-(octadecanoyl)-1-b-lactosyl-sphing-4-enine
LM ID
LMSP0501AB04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
889.649044
Formula
C48H91NO13
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

String Representations

InChiKey (Click to copy)
VOZHMDQUIRUFQW-WOVAPMOWSA-N
InChi (Click to copy)
InChI=1S/C48H91NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h29,31,36-39,41-48,50-52,54-58H,3-28,30,32-35H2,1-2H3,(H,49,53)/b31-29+/t36-,37+,38?,39?,41-,42-,43+,44?,45?,46+,47+,48-/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260141

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 2
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 934.23
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 10.28
Molar Refractivity 247.67