In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(GalNAcα1-3Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0504BK05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2475.298289
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]
String Representations
InChiKey (Click to copy)
OZFYZGWANVQBCV-IKDDENCHSA-N
InChi (Click to copy)
InChI=1S/C112H198N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(134)118-60(61(133)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-152-108-90(147)89(146)95(70(52-127)162-108)164-109-91(148)101(85(142)67(49-124)159-109)170-106-77(117-59(7)132)98(82(139)66(48-123)157-106)167-112-94(151)102(171-107-76(116-58(6)131)97(81(138)65(47-122)158-107)166-111-93(150)100(84(141)69(51-126)161-111)169-105-74(114-56(4)129)88(145)79(136)63(45-120)156-105)86(143)71(163-112)54-153-103-75(115-57(5)130)96(80(137)64(46-121)154-103)165-110-92(149)99(83(140)68(50-125)160-110)168-104-73(113-55(3)128)87(144)78(135)62(44-119)155-104/h40,42,60-71,73-112,119-127,133,135-151H,8-39,41,43-54H2,1-7H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,134)/b42-40+/t60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77?,78-,79-,80+,81+,82+,83-,84-,85-,86-,87+,88+,89+,90?,91?,92?,93?,94?,95+,96+,97+,98+,99-,100-,101-,102-,103+,104-,105?,106-,107-,108+,109-,110-,111-,112-/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[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)C7NC(C)=O)C6O)C5NC(C)=O)[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)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
171
Rings
10
Aromatic Rings
0
Rotatable Bonds
73
Van der Waals Molecular Volume
2335.95
Topological Polar Surface Area
926.11
Hydrogen Bond Donors
33
Hydrogen Bond Acceptors
53
logP
9.67
Molar Refractivity
618.83