In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0502AI01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1534.860678
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)
NQUSQNBGWFMOFP-VTYAFVCGSA-N
InChi (Click to copy)
InChI=1S/C72H130N2O32/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(81)41(74-48(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-95-68-59(92)56(89)62(46(36-78)100-68)102-70-60(93)57(90)63(47(37-79)101-70)103-71-61(94)65(53(86)45(35-77)98-71)105-67-49(73-40(4)80)64(52(85)44(34-76)97-67)104-72-66(55(88)51(84)43(33-75)99-72)106-69-58(91)54(87)50(83)39(3)96-69/h29,31,39,41-47,49-72,75-79,81,83-94H,5-28,30,32-38H2,1-4H3,(H,73,80)(H,74,82)/b31-29+/t39?,41-,42+,43?,44?,45?,46?,47?,49?,50+,51-,52-,53-,54?,55-,56+,57+,58-,59?,60?,61?,62+,63-,64+,65-,66?,67-,68+,69+,70-,71?,72-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@@H]2[C@H](O)C(O)[C@@H](OC2CO)O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
106
Rings
6
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1475.36
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
8.55
Molar Refractivity
390.86