In-Silico Structure Database (LMISSD)

HO O OH O O OH OH HO HO O OH H NH O OH H
Common Name
LacCer(d18:1/16:0)
Systematic Name
N-(hexadecanoyl)-1-b-lactosyl-sphing-4-enine
LM ID
LMSP0501AB03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
861.617744
Formula
C46H87NO13
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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)
HLIJNIKSBCIDGO-BOEMMDMSSA-N
InChi (Click to copy)
InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36?,37?,39-,40-,41+,42?,43?,44+,45+,46-/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)CCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260140

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 2
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 899.63
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 9.50
Molar Refractivity 238.43