Structure Database (LMSD)

Common Name
Ley-A-9(d18:1/16:0)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0504AU01
Formula
Exact Mass
Calculate m/z
2030.055872
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
QXHFNVJPCQZEMO-XGVUXZFMSA-N
InChi (Click to copy)
InChI=1S/C92H163N3O45/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(104)48(95-56(105)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-123-86-73(120)69(116)76(53(39-99)132-86)133-90-74(121)81(63(110)51(37-97)127-90)138-84-57(93-46(6)102)79(77(54(40-100)130-84)134-87-70(117)65(112)59(106)43(3)124-87)137-91-75(122)82(64(111)52(38-98)128-91)139-85-58(94-47(7)103)80(136-88-71(118)66(113)60(107)44(4)125-88)78(55(41-101)131-85)135-92-83(68(115)62(109)50(36-96)129-92)140-89-72(119)67(114)61(108)45(5)126-89/h32,34,43-45,48-55,57-92,96-101,104,106-122H,8-31,33,35-42H2,1-7H3,(H,93,102)(H,94,103)(H,95,105)/b34-32+/t43-,44-,45-,48+,49-,50-,51-,52-,53-,54-,55-,57-,58-,59-,60-,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+/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](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 140
Rings 9
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1906.91
Topological Polar Surface Area 757.59
Hydrogen Bond Donors 27
Hydrogen Bond Acceptors 45
logP 8.81
Molar Refractivity 505.71

Admin

Created at
-
Updated at
26th Jul 2021