In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0502AL01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1185.723394
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)
HXVBDFAFAYMHCF-CEJHQBNHSA-N
InChi (Click to copy)
InChI=1S/C58H107NO23/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(64)36(59-42(65)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-75-55-49(72)46(69)52(40(33-62)78-55)80-57-50(73)47(70)53(41(34-63)79-57)81-58-51(74)54(44(67)39(32-61)77-58)82-56-48(71)45(68)43(66)38(31-60)76-56/h27,29,36-41,43-58,60-64,66-74H,3-26,28,30-35H2,1-2H3,(H,59,65)/b29-27+/t36-,37+,38?,39?,40?,41?,43-,44-,45-,46+,47+,48?,49?,50?,51?,52+,53-,54-,55+,56?,57-,58?/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)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
82
Rings
4
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
1170.41
Topological Polar Surface Area
394.44
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
8.58
Molar Refractivity
309.80