In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0502AY02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1861.965994
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
OHHBYXNYCLHHDF-RCJKUKROSA-N
InChi (Click to copy)
InChI=1S/C84H151NO43/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-52(95)85-42(43(94)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)41-113-77-63(106)60(103)70(50(39-92)120-77)122-79-64(107)61(104)71(51(40-93)121-79)123-80-65(108)73(55(98)45(34-87)115-80)125-82-67(110)75(57(100)47(36-89)117-82)127-84-69(112)76(58(101)49(38-91)119-84)128-83-68(111)74(56(99)48(37-90)118-83)126-81-66(109)72(54(97)46(35-88)116-81)124-78-62(105)59(102)53(96)44(33-86)114-78/h29,31,42-51,53-84,86-94,96-112H,3-28,30,32-41H2,1-2H3,(H,85,95)/b31-29+/t42-,43+,44?,45?,46?,47?,48?,49?,50?,51?,53-,54-,55-,56-,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?/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]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@H]8OC(CO)[C@H](O)[C@H](O)C8O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
128
Rings
8
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1746.57
Topological Polar Surface Area
719.32
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
7.53
Molar Refractivity
461.77