In-Silico Structure Database (LMISSD)
Systematic Name
Fucα2-3Galβ1-3GalNAcβ1-4Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0502BM04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1618.954578
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)
OEZOVWVBTVJQBY-UPVKXTEQSA-N
InChi (Click to copy)
InChI=1S/C78H142N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(88)80-47(48(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-101-75-63(96)60(93)68(51(41-83)105-75)110-77-65(98)62(95)69(53(43-85)107-77)111-76-64(97)61(94)67(52(42-84)106-76)109-74-55(79-46(4)86)70(57(90)49(39-81)103-74)112-78-66(99)71(58(91)50(40-82)104-78)108-72-59(92)56(89)45(3)102-73(72)100/h35,37,45,47-53,55-78,81-85,87,89-100H,5-34,36,38-44H2,1-4H3,(H,79,86)(H,80,88)/b37-35+/t45?,47-,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-,75+,76?,77-,78-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3C(O)[C@H](O)C(C)O[C@H]3O)C2O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1[C@H](O)C(O)[C@H](O[C@@H]2[C@H](O)C(O)[C@H](O[C@H]3[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC3CO)OC2CO)OC1CO
References
Calculated Physicochemical Properties
Heavy Atoms
112
Rings
6
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1579.16
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
34
logP
10.89
Molar Refractivity
418.57