In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0502AC04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1513.923217
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)
NVEGPCLBAXVVKA-GEURUWCLSA-N
InChi (Click to copy)
InChI=1S/C74H135N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(86)77-47(48(85)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-96-72-63(93)61(91)66(52(42-81)100-72)102-73-64(94)62(92)67(53(43-82)101-73)103-74-65(95)69(59(89)51(41-80)99-74)105-71-56(76-46(4)84)68(58(88)50(40-79)98-71)104-70-55(75-45(3)83)60(90)57(87)49(39-78)97-70/h35,37,47-53,55-74,78-82,85,87-95H,5-34,36,38-44H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b37-35+/t47-,48+,49?,50?,51?,52?,53?,55?,56?,57-,58-,59-,60+,61+,62+,63?,64?,65?,66+,67-,68+,69-,70?,71-,72+,73-,74?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@@H](O)[C@H]1O)O[C@H]1C(NC(C)=O)[C@H](OC(CO)[C@H]1O)O[C@@H]1[C@H](O)C(CO)O[C@H](O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
105
Rings
5
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1495.52
Topological Polar Surface Area
493.40
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
10.75
Molar Refractivity
396.38