Structure Database (LMSD)

Common Name
trimeric LeY-9(d18:1/20:0)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0505BA03
Formula
Exact Mass
Calculate m/z
2086.118472
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
FLZHXLPJBPYUGD-CQMWWBKPSA-N
InChi (Click to copy)
InChI=1S/C96H171N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-60(109)99-52(53(108)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)46-127-90-77(124)73(120)80(57(43-103)136-90)137-94-78(125)85(67(114)55(41-101)131-94)142-88-61(97-50(6)106)83(140-91-74(121)69(116)63(110)47(3)128-91)81(58(44-104)134-88)138-95-79(126)86(68(115)56(42-102)132-95)143-89-62(98-51(7)107)84(141-92-75(122)70(117)64(111)48(4)129-92)82(59(45-105)135-89)139-96-87(72(119)66(113)54(40-100)133-96)144-93-76(123)71(118)65(112)49(5)130-93/h36,38,47-49,52-59,61-96,100-105,108,110-126H,8-35,37,39-46H2,1-7H3,(H,97,106)(H,98,107)(H,99,109)/b38-36+/t47-,48-,49-,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72+,73-,74+,75+,76+,77-,78-,79-,80-,81-,82-,83-,84-,85+,86+,87-,88+,89+,90-,91-,92-,93-,94+,95+,96+/m1/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 144
Rings 9
Aromatic Rings 0
Rotatable Bonds 60
Van der Waals Molecular Volume 1976.11
Topological Polar Surface Area 757.59
Hydrogen Bond Donors 27
Hydrogen Bond Acceptors 45
logP 10.37
Molar Refractivity 524.18

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Created at
-
Updated at
26th Jul 2021