Structure Database (LMSD)

Common Name
Ley-6(d18:1/18:0)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0505AG02
Formula
Exact Mass
Calculate m/z
1546.897063
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
HYVRYAZVHFWQGX-UUHRELDQSA-N
InChi (Click to copy)
InChI=1S/C74H134N2O31/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-50(83)76-44(45(82)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)40-96-70-62(94)59(91)64(48(38-79)102-70)103-73-63(95)67(55(87)47(37-78)99-73)106-69-51(75-43(5)81)66(105-71-60(92)56(88)52(84)41(3)97-71)65(49(39-80)101-69)104-74-68(58(90)54(86)46(36-77)100-74)107-72-61(93)57(89)53(85)42(4)98-72/h32,34,41-42,44-49,51-74,77-80,82,84-95H,6-31,33,35-40H2,1-5H3,(H,75,81)(H,76,83)/b34-32+/t41-,42-,44+,45-,46-,47-,48-,49-,51-,52-,53-,54+,55+,56-,57-,58+,59-,60+,61+,62-,63-,64-,65-,66-,67+,68-,69+,70-,71-,72-,73+,74+/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]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 107
Rings 6
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1501.17
Topological Polar Surface Area 525.29
Hydrogen Bond Donors 19
Hydrogen Bond Acceptors 31
logP 10.08
Molar Refractivity 398.20

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Created at
-
Updated at
26th Jul 2021